diff --git a/.github/workflows/clean_docs.yml b/.github/workflows/clean_docs.yml
new file mode 100644
index 0000000..1710f50
--- /dev/null
+++ b/.github/workflows/clean_docs.yml
@@ -0,0 +1,28 @@
+name: Doc Preview Cleanup
+
+on:
+  pull_request:
+    types: [closed]
+
+jobs:
+  doc-preview-cleanup:
+    runs-on: ubuntu-latest
+    permissions:
+      contents: write
+    steps:
+      - name: Checkout gh-pages branch
+        uses: actions/checkout@v4
+        with:
+          ref: gh-pages
+      - name: Delete preview and history + push changes
+        run: |
+            if [ -d "previews/PR$PRNUM" ]; then
+              git config user.name "Documenter.jl"
+              git config user.email "documenter@juliadocs.github.io"
+              git rm -rf "previews/PR$PRNUM"
+              git commit -m "delete preview"
+              git branch gh-pages-new $(echo "delete history" | git commit-tree HEAD^{tree})
+              git push --force origin gh-pages-new:gh-pages
+            fi
+        env:
+            PRNUM: ${{ github.event.number }}
diff --git a/.github/workflows/documentation.yml b/.github/workflows/documentation.yml
new file mode 100644
index 0000000..3731fc2
--- /dev/null
+++ b/.github/workflows/documentation.yml
@@ -0,0 +1,36 @@
+name: Documentation
+
+on:
+  push:
+    branches:
+      - main # update to match your development branch (master, main, dev, trunk, ...)
+    tags: '*'
+  pull_request:
+
+jobs:
+  build:
+    permissions:
+      contents: write
+      statuses: write
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        julia-version: ['1.9']
+        julia-arch: [x64]
+        os: [ubuntu-latest]
+
+    steps:
+      - uses: actions/checkout@v3
+      - uses: julia-actions/setup-julia@latest
+        with:
+          version: ${{ matrix.julia-version }}
+          arch: ${{ matrix.julia-arch }}
+      #- name: Install dependencies
+        #run: julia --project=docs/ -e 'using Pkg; Pkg.develop(PackageSpec(path=pwd())); Pkg.instantiate()'
+      #- name: Build and deploy
+      - uses: julia-actions/julia-buildpkg@latest
+      - uses: julia-actions/julia-docdeploy@v1
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # If authenticating with GitHub Actions token
+          #DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} # If authenticating with SSH deploy key
+        #run: julia --project=docs/ docs/make.jl
diff --git a/.github/workflows/push-to-stable.yml b/.github/workflows/push-to-stable.yml
index 8c1ea0b..d96410d 100644
--- a/.github/workflows/push-to-stable.yml
+++ b/.github/workflows/push-to-stable.yml
@@ -11,9 +11,10 @@ on:
 # (this job does not run unless build_and_test is successful)
 env:
   BOT_TOKEN: ${{ secrets.PRIVATE_TO_PUBLIC_PAT }} # PAT for jph-bot
-  TARGET_REPO: e-cojl
+  ORGA_NAME: fkfest
+  TARGET_REPO: ElemCo.jl
   TARGET_BRANCH: main
-  SOURCE_REPO: e-cojl-devel
+  SOURCE_REPO: ElemCo.jl-devel
   SOURCE_BRANCH: stable
 
 jobs:
@@ -21,14 +22,14 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - name: checkout code
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
-          ref: stable # unfortunately, cannot use env here, must change manually as well
+          ref: ${{ env.SOURCE_BRANCH }}
           fetch-depth: 0
 
       - name: clone $SOURCE_BRANCH repo
         run: |
-          git clone https://fkfest:$BOT_TOKEN@github.com/fkfest/$TARGET_REPO.git
+          git clone https://$ORGA_NAME:$BOT_TOKEN@github.com/$ORGA_NAME/$TARGET_REPO.git
           cd $TARGET_REPO
           git checkout -b auto/from-devel-repo
           git config user.name "actions-user"
@@ -36,7 +37,7 @@ jobs:
       - name: pull changes into local copy of public repo from private repo
         run: |
           cd $TARGET_REPO
-          git remote add source https://fkfest:$BOT_TOKEN@github.com/fkfest/$SOURCE_REPO
+          git remote add source https://$ORGA_NAME:$BOT_TOKEN@github.com/$ORGA_NAME/$SOURCE_REPO
           git fetch source $SOURCE_BRANCH
       - name: merge changes in public repo
         run: |
@@ -53,7 +54,7 @@ jobs:
           PR_BODY="This pull request merges changes from the private development repository and was automatically generated by GitHub Actions."
           PR_HEAD="auto/from-devel-repo" # branch with changes
           PR_BASE="$TARGET_BRANCH"
-          PR_API_URL=$(curl --silent --request POST --url https://api.github.com/repos/fkfest/$TARGET_REPO/pulls \
+          PR_API_URL=$(curl --silent --request POST --url https://api.github.com/repos/$ORGA_NAME/$TARGET_REPO/pulls \
             --header "authorization: Bearer $BOT_TOKEN" \
             --header "content-type: application/json" \
             --data "{\"title\":\"$PR_TITLE\",\"body\":\"$PR_BODY\",\"head\":\"$PR_HEAD\",\"base\":\"$PR_BASE\"}" \
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
new file mode 100644
index 0000000..21df73e
--- /dev/null
+++ b/.github/workflows/test.yml
@@ -0,0 +1,29 @@
+name: Run tests
+
+on: 
+  #push:
+  #branches:
+      #- main
+  pull_request:
+    branches:
+      - main
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        julia-version: ['1.9']
+        julia-arch: [x64]
+        os: [ubuntu-latest]
+
+    steps:
+      - uses: actions/checkout@v3
+      - uses: julia-actions/setup-julia@latest
+        with:
+          version: ${{ matrix.julia-version }}
+          arch: ${{ matrix.julia-arch }}
+      - uses: julia-actions/julia-buildpkg@latest
+      - uses: julia-actions/julia-runtest@latest
+        with:
+          annotate: true
diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..79f1008
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,9 @@
+Manifest.toml
+docs/build
+examples/*.out
+examples/ElemCo.jl-devel
+docs/equations/*.bbl
+docs/equations/*.blg
+docs/equations/*.log
+docs/equations/*.out
+docs/equations/*.toc
diff --git a/Project.toml b/Project.toml
new file mode 100644
index 0000000..4a8990d
--- /dev/null
+++ b/Project.toml
@@ -0,0 +1,28 @@
+name = "ElemCo"
+uuid = "094d408e-8508-40f4-9646-a254980d91ac"
+authors = ["Daniel Kats <d.kats@fkf.mpg.de> and contributors"]
+version = "1.0.0-DEV"
+
+[deps]
+ArgParse = "c7e460c6-2fb9-53a9-8c5b-16f535851c63"
+Dates = "ade2ca70-3891-5945-98fb-dc099432e06a"
+DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"
+GaussianBasis = "9bb1a3dc-0d1c-467e-84f5-0c4ef701360a"
+IterativeSolvers = "42fd0dbc-a981-5370-80f2-aaf504508153"
+LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
+MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
+Mmap = "a63ad114-7e13-5084-954f-fe012c677804"
+NPZ = "15e1cf62-19b3-5cfa-8e77-841668bca605"
+Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
+TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+
+[compat]
+TensorOperations = ">=3.2.5"
+julia = "1.8.5"
+
+[extras]
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+
+[targets]
+test = ["Test"]
diff --git a/README.md b/README.md
index b2729bc..d439688 100644
--- a/README.md
+++ b/README.md
@@ -1,30 +1,86 @@
-# e-Co.jl <img style="float: right;" src="e-coil.png"> <br/><br/>
+# ElemCo.jl <img align="right" src="files/coil.png" height=74> <br/><br/>
+
+Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).
+The integrals are obtained from a FCIDUMP file or calculated using the `GaussianBasis` package.
+
+## Capabilities
+
+|          | Canonical          | DF               | Only closed-shell      |
+|:----------|:--------------------:|:------------------:|:-----------------------:|
+| RHF      |    :x:             |:heavy_check_mark:|:heavy_exclamation_mark:|
+| UHF      |    :x:             |:heavy_check_mark:|                        |
+| BO-HF    |:heavy_check_mark:  |                  |                        |
+| MCSCF    |   :x:              |:wrench:          |                        |
+| MP2      |:heavy_check_mark:  |                  |                        |
+| CCSD     | :heavy_check_mark: |                  |:heavy_check_mark:      |
+| RCCSD    | :heavy_check_mark: |                  |                        |
+| UCCSD    | :heavy_check_mark: |                  |                        |
+| ΛCCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| CCSD(T)  | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| ΛCCSD(T) | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| FR-CCSD  | :heavy_check_mark: |                  |                        |
+| 2D-CCSD  | :heavy_check_mark: |                  |                        |
+| DCSD     | :heavy_check_mark: |                  |:heavy_check_mark:      |
+| RDCSD    | :heavy_check_mark: |                  |                        |
+| UDCSD    | :heavy_check_mark: |                  |                        |
+| ΛDCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| FR-DCSD  | :heavy_check_mark: |                  |                        |
+| 2D-DCSD  | :heavy_check_mark: |                  |                        |
+| SVD-DCSD | :heavy_check_mark: |:heavy_check_mark:|:heavy_exclamation_mark:|
+| SVD-DC-CCSDT|:heavy_check_mark:|:heavy_check_mark:|:heavy_exclamation_mark:|
 
-Julia implementation of various electron-correlation methods (main focus on coupled cluster) 
-using fcidump/npy interface.  
 
 ## Getting started
 
 Requirements: julia (>1.8)
 
-Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, ArgParse, Parameters, MKL(optional)
+Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, IterativeSolvers, GaussianBasis, DocStringExtensions, MKL(optional)
 
 ## Usage
-
+For a development version of `ElemCo.jl`, clone the repository and create a symbolic link in the working directory to the `ElemCo.jl-devel` directory:
 ```
 cd <working dir>
-ln -s <path_to_e-cojl>/e-co.sh .
+ln -s <path_to_ElemCo.jl-devel> .
 ```
 
-`julia` has to be in the PATH (or modify `e-co.sh`).
+Default scratch directory path on Windows is the first environment variable found in the ordered list `TMP`, `TEMP`, `USERPROFILE`. 
+On all other operating systems `TMPDIR`, `TMP`, `TEMP`, and `TEMPDIR`. If none of these are found, the path `/tmp` is used. 
+Default scratch folder name is `elemcojlscr`. 
 
-Various options are available (use `-h` option for a list of `e-co.jl` options):
+Variable names `fcidump`, `geometry` and `basis` are reserved for the file name of FCIDUMP, geometry specification and basis sets, respectively.
 
+### Example
+#### DCSD calculation using integrals from a FCIDUMP file
+The ground state energy can be calculated using the DCSD method with the following script:
+```julia
+include("ElemCo.jl-devel/src/ElemCo.jl")
+using .ElemCo
+
+fcidump = "../test/H2O.FCIDUMP"
+@cc dcsd
 ```
-./e-co.sh [@j "<options to send to julia>"] [-s <scratch dir>] [-m <method name>] [<fcidump file>]
+#### DCSD calculation of the water molecule using density-fitted integrals
+In order to calculate the ground state energy of the water molecule using the DCSD method, the following script can be used:
+```julia
+include("ElemCo.jl-devel/src/ElemCo.jl")
+using .ElemCo
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+@dfhf
+@cc dcsd
 ```
+The `@dfhf` macro calculates the density-fitted Hartree-Fock energy and orbitals 
+and then DCSD calculation is performed using density-fitted integrals.
+
+Further example scripts are provided in the `examples` directory.
 
-Default scratch dir is `./ecojlscr` and default fcidump file is `FCIDUMP`.
+Documentation is available at https://elem.co.il.
 
 ```
 Electron coil
diff --git a/docs/Project.toml b/docs/Project.toml
new file mode 100644
index 0000000..f605dc1
--- /dev/null
+++ b/docs/Project.toml
@@ -0,0 +1,8 @@
+[deps]
+Dates = "ade2ca70-3891-5945-98fb-dc099432e06a"
+Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
+ElemCo = "094d408e-8508-40f4-9646-a254980d91ac"
+MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
+
+[compat]
+Documenter = "1.1"
diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
new file mode 100644
index 0000000..55d533e
Binary files /dev/null and b/docs/equations/equations.pdf differ
diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
new file mode 100644
index 0000000..49efb94
--- /dev/null
+++ b/docs/equations/equations.tex
@@ -0,0 +1,685 @@
+\documentclass[a4paper,12pt,oneside]{book}
+\usepackage[left=2.5cm,right=2.5cm,top=2.5cm,bottom=2.5cm]{geometry}
+\usepackage{amsmath}
+\usepackage{amssymb}
+\usepackage{amsfonts}
+\usepackage{xcolor}
+\newcommand{\red}[1]{{\color{red} #1}}
+\newcommand{\blue}[1]{{\color{blue} #1}}
+\newcommand{\magenta}[1]{{\color{magenta} #1}}
+\newcommand{\brown}[1]{{\color{brown} #1}}
+\definecolor{pinegreen}{rgb}{0.0, 0.47, 0.44}
+\newcommand{\green}[1]{{\color{pinegreen} #1}}
+\usepackage[utf8]{inputenc}
+\usepackage{listings}
+\usepackage{hyperref}
+\usepackage{cancel}
+\hypersetup{
+    bookmarks=true,         % show bookmarks bar?
+    unicode=false,          % non-Latin characters in Acrobat’s bookmarks
+    pdftoolbar=true,        % show Acrobat’s toolbar?
+    pdfmenubar=true,        % show Acrobat’s menu?
+    colorlinks=true,        % false: boxed links; true: colored links
+    linkcolor=red,          % color of internal links
+    citecolor=green,        % color of links to bibliography
+    filecolor=magenta,      % color of file links
+    urlcolor=cyan           % color of external links
+}
+\DeclareUnicodeCharacter{039B}{\Lambda}
+\DeclareUnicodeCharacter{03B4}{\delta}
+\DeclareUnicodeCharacter{03B1}{\alpha}
+\DeclareUnicodeCharacter{03B2}{\beta}
+\newcommand{\NL}{\nonumber \\}
+\newcommand{\nl}{\nonumber \\ & }
+\newcommand{\op}{\hat}
+\newcommand{\sop}[1]{{\cal S}\left(#1\right)}
+\newcommand{\Sop}[2]{{\cal S}\left(#1,#2\right)}
+\newcommand{\asop}[1]{{\cal A}\left(#1\right)}
+\newcommand{\ASop}[2]{{\cal A}\left(#1;#2\right)}
+\newcommand{\mat}{\mathbf}
+\newcommand{\eq}[1]{Eq.~(\ref{#1})}
+\newcommand{\eqs}[2]{Eqs.~(\ref{#1},~\ref{#2})}
+\newcommand{\sect}[1]{Sec.~\ref{#1}}
+\newcommand{\spa}[1]{{#1}}
+\newcommand{\spb}[1]{\bar{#1}}
+\newcommand{\half}{\frac{1}{2}}
+\newcommand{\ElemCojl}{\textsf{ElemCo.jl} }
+\newcommand{\cmd}[1]{\texttt{#1}}
+% Define \lt and \gt for `less than' and `greater than'
+\mathchardef\lt="313C \mathchardef\gt="313E
+% Set up `<' and `>' as angle brackets
+\mathcode`<="4268 \mathcode`>="5269
+
+\begin{document}
+\title{Equations and derivations for \ElemCojl}
+\author{Thomas Schraivogel and Daniel Kats}
+\maketitle
+\tableofcontents
+\chapter{Introduction}
+\section{General}
+In this document we collect the equations and derivations for methods implemented in the \ElemCojl package.
+The final goal is to have a document which can be used as a reference for the equations and derivations.
+The final equations should also be contained in the code as docstrings or copied to the corresponding Markdown files.
+
+\section{Notation}
+
+We use the following notation throughout the document.
+
+The virtual orbitals are denoted by $a,b,c,\ldots$, the occupied orbitals by $i,j,k,\ldots$,
+the active (open-shell) orbitals by $t,u,v,\ldots$,
+and the general orbital indices are denoted by $p,q,r,s$.
+The Einstein summation convention is used for repeated indices (repeated lower and upper indices are summed over).
+The $\alpha$ and $\beta$ spin orbitals are denoted by $\spa{p}$ and $\spb{p}$.
+
+The integrals are \textbf{not antisymmetrized} and denoted by $v_{pq}^{rs}$, where $p,q,r,s$ are indices of orbitals,
+and the lower indices correspond to the creation and the upper indices to the annihilation operators in the Hamiltonian,
+\begin{equation}
+  \op H_N = f_p^q \left\{\op a^\dagger_p \op a_q\right\}_N + 
+  \frac{1}{2} v_{pq}^{rs} \left\{\op a^\dagger_p \op a^\dagger_q \op a_s \op a_r\right\}_N,
+\end{equation}
+i.e., $f_p^q = <p|\op f|q>$ and $v_{pq}^{rs} = <pq|rs>$.
+
+Symmetrization operators:
+\begin{equation}
+\begin{aligned}
+\sop{ab} X^{ij}_{ab} &= X^{ij}_{ab} + X^{ij}_{ba}\\
+\Sop{ab}{ij} X^{ij}_{ab} &= X^{ij}_{ab} + X^{ji}_{ba}\\
+\end{aligned}
+\end{equation}
+
+Antisymmetrization operators:
+\begin{equation}
+\begin{aligned}
+\asop{ab} X^{ij}_{ab} &= X^{ij}_{ab} - X^{ij}_{ba}\\
+\ASop{ab}{ij} X^{ij}_{ab} &= X^{ij}_{ab} - X^{ji}_{ab} - X^{ij}_{ba} + X^{ji}_{ba}\\
+\end{aligned}
+\end{equation}
+
+\chapter{CCSD and DCSD amplitude and $\Lambda$ equations}
+\section{Closed-shell CCSD/DCSD Lagrangian} \label{sec:cs-ccsd}
+The singles-dressed factorization of the closed-shell CCSD and DCSD amplitude equations 
+roughly follows the factorization from Ref.~\cite{katsSparse2013}. 
+The closed-shell CCSD and DCSD Lagrangian is given by
+\begin{equation}
+\label{eq:ccsd-lagrangian}
+\begin{aligned} 
+\mathcal{L} &= v_{kl}^{cd} \tilde T^{kl}_{cd} + \left(\hat f_k^c + f_k^c\right) T^k_c
++ Λ_{ij}^{ab} \hat v_{ab}^{ij} 
++ Λ_{ij}^{ab} \left(\hat v_{kl}^{ij} \red{+ v_{kl}^{cd} T^{ij}_{cd}}\right) T^{kl}_{ab}
++ Λ_{ij}^{ab} \hat v_{ab}^{cd} T^{ij}_{cd} \\
+&\red{+Λ_{ij}^{ab} v_{kl}^{cd}T^{kj}_{ad}T^{il}_{cb}}\\
+&+ Λ_{ij}^{ab} \Sop{ab}{ij}\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2} v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
+- \left(\hat f_k^i + \red{2\times}\frac{1}{2} v_{kl}^{cd}\tilde T^{il}_{cd}\right)T^{kj}_{ab} \right.\\
+&\left.+ \left(\hat v_{al}^{id}
++ \frac{1}{2} v_{kl}^{cd}\tilde T^{ik}_{ac}\right)\tilde T^{lj}_{db}
+ - \hat v_{ka}^{ic} T^{kj}_{cb} -\hat v_{kb}^{ic} T^{kj}_{ac}
+\red{-v_{kl}^{cd}T^{ki}_{da}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)}\right\}\\
+&+Λ_i^a \hat f_a^i + Λ_i^a \hat f_j^b \tilde T^{ij}_{ab} 
++ Λ_i^a \hat v_{ak}^{bc} \tilde T^{ki}_{cb} - Λ_i^a \hat v_{jk}^{ic} \tilde T^{kj}_{ca}.
+\end{aligned}
+\end{equation}
+The DCSD Lagrangian is obtained by removing terms in red.
+
+Integrals with hats are dressed integrals, i.e. they are obtained by dressing the integrals with the singles amplitudes, 
+and the Fock matrix is internally dressed, too, e.g.,
+\begin{equation}
+  \begin{aligned}
+&\hat v_{kl}^{id} = v_{kl}^{id} + v_{kl}^{cd} T^i_c\\
+&\hat v_{al}^{ij} = v_{al}^{ij} - v_{kl}^{ij} T^k_a\\
+&\hat f_k^c = h_k^c + 2\hat v_{kl}^{cl} - \hat v_{lk}^{cl} = f_k^c + \left(2v_{kl}^{cd} - v_{lk}^{cd}\right)T^l_d.
+  \end{aligned}
+\end{equation}
+Note that only the \textbf{lower virtual} and \textbf{upper occupied} indices are dressed.
+
+The amplitude equations can be obtained by taking the derivative of the Lagrangian with respect to the Lagrange multipliers $\Lambda$ 
+and setting the result to zero.
+
+The most efficient version of CCSD/DCSD in \ElemCojl combines the dressed factorization from above with 
+the \textsf{cckext} type of factorization from Ref. \cite{hampelComparison1992} and is given by
+\begin{equation}
+\begin{aligned}
+\mathcal{L} &= v_{kl}^{cd} \tilde T^{kl}_{cd} + \left(\hat f_k^c + f_k^c\right) T^k_c
++ Λ_{ij}^{ab} \left(\hat v_{kl}^{ij} \red{+ v_{kl}^{cd} T^{ij}_{cd}}\right) T^{kl}_{ab}
++ Λ_{ij}^{ab} K^{ij}_{pq} δ_a^p δ_b^q\\ 
+&\red{+Λ_{ij}^{ab} v_{kl}^{cd}T^{kj}_{ad}T^{il}_{cb}}\\
+&+ Λ_{ij}^{ab} \Sop{ab}{ij}\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2}v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
+- \left(\hat f_k^i + \red{2\times}\frac{1}{2}v_{kl}^{cd}\tilde T^{il}_{cd}\right)T^{kj}_{ab} \right.\\
+&+ \left(\hat v_{al}^{id}
++ \frac{1}{2} v_{kl}^{cd}\tilde T^{ik}_{ac}\right)\tilde T^{lj}_{db}
+- \hat v_{ka}^{ic} T^{kj}_{cb} -\hat v_{kb}^{ic} T^{kj}_{ac}
+\red{-v_{kl}^{cd}T^{ki}_{da}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)}\\
+&\left.- K^{ij}_{pq} \left(δ_k^p δ_b^q - \frac{1}{2} δ_k^p δ_l^q T^l_b\right) T^k_a \right\}
++Λ_i^a K^{ij}_{pq}\left( 2δ_a^p δ_j^q - δ_j^p δ_a^q \right)\\
+&-Λ_i^a T^k_a K^{ij}_{pq}\left( 2δ_k^p δ_j^q - δ_j^p δ_k^q \right)
++Λ_i^a \hat h_a^i + Λ_i^a \hat f_j^b \tilde T^{ij}_{ab} 
+- Λ_i^a \hat v_{jk}^{ic} \tilde T^{kj}_{ca},
+\end{aligned}
+\end{equation}
+where
+\begin{equation}
+\begin{aligned}
+K^{ij}_{pq} = v_{pq}^{rs} \left(\left(T^{ij}_{ab}+T^i_a T^j_b\right)δ_r^a δ_s^b 
++δ_r^i T^j_b δ_s^b + T^i_a δ_r^a δ_s^j + δ_r^i δ_s^j \right)
+\end{aligned}
+\end{equation}
+and $h$ is the one-particle part of the Hamiltonian.
+
+\section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
+The $\Lambda$ equations are obtained by taking the derivative of the Lagrangian \eq{eq:ccsd-lagrangian} 
+with respect to the amplitudes and setting the result to zero, i.e.,
+\begin{equation}
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^m_e}&=
+2 \left(2 v_{jm}^{be} - v_{jm}^{eb}\right) T^j_b + 2f_m^e 
+- Λ_{ij}^{eb} \hat v_{mb}^{ij}
+- Λ_{ij}^{ae} \hat v_{am}^{ij}
++ Λ_{mj}^{ab} \hat v_{ab}^{ej}
++ Λ_{im}^{ab} \hat v_{ab}^{ie}\\
+&+Λ_{mj}^{ab} \hat v_{kl}^{ej} T^{kl}_{ab} + Λ_{im}^{ab} \hat v_{kl}^{ie} T^{kl}_{ab} 
+- Λ_{ij}^{eb} \hat v_{mb}^{cd} T^{ij}_{cd} - Λ_{ij}^{ae} \hat v_{am}^{cd} T^{ij}_{cd}\\
+&- Λ_{ij}^{eb} \hat f_m^d T^{ij}_{db}- Λ_{ij}^{ae} \hat f_m^d T^{ij}_{ad}
+- Λ_{mj}^{ab} \hat f_k^e T^{kj}_{ab}- Λ_{im}^{ab} \hat f_k^e T^{ik}_{ab}\\
+&+ Λ_{ij}^{ab} \Sop{ab}{ij}\left\{\left(2\hat v_{am}^{de} - \hat v_{am}^{ed}\right) T^{ij}_{db}
+- \left(2\hat v_{km}^{ie} - \hat v_{km}^{ei}\right) T^{kj}_{ab}\right\}\\
+&- Λ_{ij}^{eb} \hat v_{ml}^{id}\tilde T^{lj}_{db} - Λ_{ij}^{ae} \hat v_{ml}^{jd}\tilde T^{il}_{ad}
++ Λ_{mj}^{ab} \hat v_{al}^{ed}\tilde T^{lj}_{db}
++ Λ_{im}^{ab} \hat v_{bl}^{ed}\tilde T^{il}_{ad}\\
+&+ Λ_{ij}^{eb} \hat v_{km}^{ic} T^{kj}_{cb}
+- Λ_{mj}^{ab} \hat v_{ka}^{ec} T^{kj}_{cb}
++ Λ_{ij}^{ae} \hat v_{km}^{jc} T^{ik}_{ac}
+- Λ_{im}^{ab} \hat v_{kb}^{ec} T^{ik}_{ac}\\
+&+ Λ_{ij}^{ae} \hat v_{km}^{ic} T^{kj}_{ac}
+- Λ_{mj}^{ab} \hat v_{kb}^{ec} T^{kj}_{ac}
++ Λ_{ij}^{eb} \hat v_{km}^{jc} T^{ik}_{cb}
+- Λ_{im}^{ab} \hat v_{ka}^{ec} T^{ik}_{cb}\\
+&- Λ_{i}^{e} \hat f_{m}^{i}
++ Λ_{m}^{a} \hat f_{a}^{e}
++ Λ_{i}^{a} \left(2 \hat v_{am}^{ie} - \hat v_{am}^{ei}\right)\\
+&+ Λ_i^a \left(2 v_{jm}^{be} - v_{jm}^{eb}\right) \tilde T^{ij}_{ab}
+- Λ_i^e v_{mk}^{bc} \tilde T^{ki}_{cb}
+- Λ_m^a v_{jk}^{ec} \tilde T^{kj}_{ca}.
+\end{aligned}
+\end{equation}
+
+\begin{equation}
+\begin{aligned}
+\frac{\partial \mathcal{L}}{\partial T^{mn}_{ef}}&= \frac{1}{2} \Sop{ef}{mn} \Big[
+  Λ_m^e \hat f_n^f
+\tilde v_{mn}^{ef}
++ Λ_{ij}^{ef} \left(\hat v_{mn}^{ij} \red{+ v_{mn}^{cd} T^{ij}_{cd}}\right) 
+\red{+ Λ_{mn}^{ab} v_{kl}^{ef} T^{kl}_{ab}} + Λ_{mn}^{ab} \hat v_{ab}^{ef} \\
+&\red{+Λ_{in}^{eb} v_{ml}^{cf}T^{il}_{cb}+Λ_{mj}^{af} v_{kn}^{ed}T^{kj}_{ad}}\\
+&+ Λ_{mn}^{af} \Sop{af}{mn}\left(\hat f_a^e - \red{2\times}\frac{1}{2} v_{kl}^{ed} \tilde T^{kl}_{ad}\right)
+- Λ_{ij}^{eb} \Sop{eb}{ij}\red{2\times}\frac{1}{2} \tilde v_{mn}^{cf} T^{ij}_{cb}\\
+&- Λ_{in}^{ef} \Sop{ef}{in}\left(\hat f_m^i + \red{2\times}\frac{1}{2} v_{ml}^{cd}\tilde T^{il}_{cd}\right)
+- Λ_{mj}^{ab} \Sop{ab}{mj} \red{2\times}\frac{1}{2} \tilde v_{kn}^{ef} T^{kj}_{ab}\\
+&+ 2Λ_{in}^{af} \Sop{af}{in}\left(\hat v_{am}^{ie}
++ \frac{1}{2} v_{km}^{ce}\tilde T^{ik}_{ac}\right)
+- Λ_{im}^{af} \Sop{af}{im}\left(\hat v_{an}^{ie}
++ \frac{1}{2} v_{kn}^{ce}\tilde T^{ik}_{ac}\right)\\
+&+ 2Λ_{mj}^{eb} \Sop{eb}{mj} \frac{1}{2} v_{nl}^{fd}\tilde T^{lj}_{db}
+- Λ_{nj}^{eb} \Sop{eb}{nj} \frac{1}{2} v_{ml}^{fd}\tilde T^{lj}_{db}\\
+&- Λ_{in}^{af} \Sop{af}{in}\hat v_{ma}^{ie} 
+- Λ_{in}^{eb} \Sop{eb}{in}\hat v_{mb}^{if}\\
+&\red{-Λ_{nj}^{fb} \Sop{fb}{nj} v_{ml}^{ce}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)
+-Λ_{in}^{af} \Sop{af}{in}v_{km}^{ed}T^{ki}_{da}}\\
+&\red{+Λ_{in}^{ae} \Sop{ab}{ij}v_{km}^{fd}T^{ki}_{da}}\\
+&+ {\mathcal{T}}(mn) \left\{
+  Λ_m^e \hat f_n^f 
++ Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right\}\Big],
+\end{aligned}
+\end{equation}
+with a ``contravariation'' operator,
+\begin{equation}
+\begin{aligned}
+&\mathcal{T}(mn) X_{mn}^{ef} = 2X_{mn}^{ef} - X_{nm}^{ef}.\\
+\end{aligned}
+\end{equation}
+
+Now we can introduce useful intermediate quantities, related to the density matrices.
+The one-body reduced density matrices can be written as
+\begin{equation}
+\begin{aligned}
+  D_i^j &= -2 \Lambda_{ik}^{cd} T^{jk}_{cd}, \\
+  D_a^b &= 2 \Lambda_{kl}^{bc} T^{kl}_{ac}, \\
+  D_i^a &= \Lambda_i^a,\\
+  D_a^i &= \Lambda_k^c \tilde T^{ik}_{ac}.
+\end{aligned}
+\end{equation}  
+Note that we have excluded here terms coming from the singles amplitudes.
+Thus, if this density matrix is used to calculate properties, the corresponding integrals should be dressed.
+Alternatively, one can define ``dressed'' density matrices which include the singles contributions,
+\begin{equation}
+\begin{aligned}
+  \hat D_i^j &= D_i^j - D_i^c T^j_c, \\
+  \hat D_a^b &= D_a^b + D_k^b T^k_a, \\
+  \hat D_i^a &= D_i^a,\\
+  \hat D_a^i &= D_a^i + 2T^i_a - D_a^c T^i_c + \hat D_k^i T^k_a.
+\end{aligned}
+\end{equation}  
+
+Some parts of the two-body reduced density matrices can be written as
+\begin{equation}
+\begin{aligned}
+D_{ij}^{kl} &= \Lambda_{ij}^{cd} T^{kl}_{cd} \\
+D_{ib}^{aj} &= \Lambda_{ik}^{ac} \tilde T^{kj}_{cb} \\
+\bar D_{ib}^{aj} &= \Lambda_{ik}^{ac} T^{kj}_{cb} + \Lambda_{ik}^{ca} T^{kj}_{bc} \\
+\end{aligned}
+\end{equation}
+Finally, we define the following quantities which correspond to the \textsf{cckext}
+factorization and a doubles-dressing of the Fock matrix,
+\begin{equation}
+\begin{aligned}
+&K_{mn}^{rs} = \hat \Lambda_{mn}^{pq} v_{pq}^{rs} \\
+&\hat \Lambda_{mn}^{pq} = Λ_{mn}^{ab}\delta_a^p\delta_b^q 
+- Λ_{mn}^{ab} T^i_a  \delta_i^p \delta_b^q
+- Λ_{mn}^{ab} \delta_a^p T^j_b \delta_j^q
++ Λ_{mn}^{ab} T^i_a T^j_b \delta_i^p \delta_j^q\\
+&x_m^i = \tilde T^{il}_{cd} v_{ml}^{cd} \qquad\qquad
+x_a^e = \tilde T^{kl}_{ac} v_{kl}^{ec}\\
+\end{aligned}
+\end{equation}
+
+With these definitions, the $\Lambda$ equations can be written as
+\begin{equation}
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^m_e}&=
+\left(2 v_{qm}^{pe} - v_{qm}^{ep}\right) \hat D_p^q + 2f_m^e 
+- 2 Λ_{ij}^{eb} \hat v_{mb}^{ij}
++ 2 K_{mj}^{rs} \delta_r^e \left(\delta_s^j + \delta_s^b T^j_b \right) \\
+&+2 D_{mj}^{kl} \hat v_{kl}^{ej}  
+- 2 Λ_{ij}^{eb} \left(\hat v_{mb}^{cd} T^{ij}_{cd}\right)
+- D_d^e \hat f_m^d + D_m^k \hat f_k^e 
+- 2 D_{id}^{el} \hat v_{ml}^{id} 
++ 2 D_{md}^{al} \hat v_{al}^{ed}\\
+&+ 2\bar D_{ic}^{ek} \hat v_{km}^{ic} 
+- 2\bar D_{mc}^{ak} \hat v_{ka}^{ec} 
+- Λ_{i}^{e} \hat f_{m}^{i}
++ Λ_{m}^{a} \hat f_{a}^{e}
+- Λ_i^e x_m^i - Λ_m^a x_a^e.
+\end{aligned}
+\end{equation}
+
+\begin{equation}
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^{mn}_{ef}}&=
+\tilde v_{mn}^{ef} 
++ Λ_{ij}^{ef} \left(\hat v_{mn}^{ij} \red{+ v_{mn}^{cd} T^{ij}_{cd}}\right) 
+\red{+ D_{mn}^{kl} v_{kl}^{ef} } + K_{mn}^{rs} \delta_r^e \delta_s^f\\
+&+ \Sop{ef}{mn}\left\{ 
+Λ_{mn}^{af} \left(\hat f_a^e - \red{2\times}\frac{1}{2} x_a^e\right)
+- Λ_{in}^{ef} \left(\hat f_m^i + \red{2\times}\frac{1}{2} x_m^i\right)
+\right. \\
+&+ \mathcal{T}(mn) \left[\red{2\times}\frac{1}{4} v_{kn}^{ef} D_m^k 
+- \red{2\times}\frac{1}{4} v_{mn}^{cf} D_c^e
++ Λ_{in}^{af}\left(\hat v_{am}^{ie} + v_{km}^{ce}\tilde T^{ik}_{ac}\right)\right.\\
+&\left.+ \frac{1}{2} \left(
+  Λ_m^e \hat f_n^f 
++ Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right) \right] 
+\\
+&\left.- Λ_{in}^{af} \hat v_{ma}^{ie} - Λ_{in}^{eb} \hat v_{mb}^{if}
+\red{-D_{nc}^{fl} v_{ml}^{ce} +\bar D_{nd}^{ek}v_{km}^{fd}} \right\}.\\
+\end{aligned}
+\end{equation}
+
+\section{Perturbative triples for closed-shell CCSD}
+The perturbative triples equations for CCSD are given by
+\begin{equation}
+\begin{aligned}
+E_{[T]} &= \sum_{i\le j\le k}p(i,j,k) K^{abc}_{ijk} X_{abc}^{ijk}\\
+p(i,j,k) &= \left[\begin{matrix}
+  2 & i\ne j\ne k\\
+  1 & i=j \oplus j=k\\
+  0 & i=j=k
+\end{matrix}\right.
+\end{aligned}
+\end{equation}
+$X_{abc}^{ijk}$ and $K^{abc}_{ijk}$ are calculated for the triangular set of indices $i\le j\le k$
+(with $k=1:n_{occ}$),
+\begin{equation}
+\begin{aligned}
+K^{abc}_{ijk} = K_{abc}^{ijk} &= v_{bc}^{dk} T^{ij}_{ad} + v_{ac}^{dk} T^{ij}_{db} + v_{cb}^{dj} T^{ik}_{ad} 
++ v_{ab}^{dj} T^{ik}_{dc} + v_{ca}^{di} T^{jk}_{bd} + v_{ba}^{di} T^{jk}_{dc} \\
+&- v_{lc}^{jk} T^{li}_{ba} - v_{lc}^{ik} T^{lj}_{ab} - v_{lb}^{kj} T^{li}_{ca} 
+- v_{lb}^{ij} T^{lk}_{ac} - v_{la}^{ki} T^{lj}_{cb} - v_{la}^{ji} T^{lk}_{bc} \\
+X_{abc}^{ijk} &= \frac{4K_{abc}^{ijk} - 2K_{acb}^{ijk} - 2K_{cba}^{ijk} - 2K_{bac}^{ijk} 
++ K_{cab}^{ijk} + K_{bca}^{ijk}}{\epsilon_i +\epsilon_j +\epsilon_k -\epsilon_a -\epsilon_b -\epsilon_c}
+\end{aligned}
+\end{equation}
+The (T) correction contains additionally the following terms,
+\begin{equation}
+\begin{aligned}
+\label{eq:Eccsd(t)}
+E_{(T)}=E_{[T]} + \sum_{i\le j\le k}p(i,j,k) \left[
+  v_{jk}^{bc} X_{abc}^{ijk} T_{i}^{\dagger a} + v_{ik}^{ac} X_{abc}^{ijk} T_{j}^{\dagger b}
++ v_{ij}^{ab} X_{abc}^{ijk} T_{k}^{\dagger c} \right.\\
+\left.
+  + T_{jk}^{\dagger bc} X_{abc}^{ijk} f_i^a + T_{ik}^{\dagger ac} X_{abc}^{ijk} f_j^b
++ T_{ij}^{\dagger ab} X_{abc}^{ijk} f_k^c \right].
+\end{aligned}
+\end{equation}
+
+In case of \textbf{$\mathbf{\Lambda}$CCSD(T)} $K^{abc}_{ijk}$ is different from $K_{abc}^{ijk}$ and is 
+calculated using the Lagrange multipliers,
+\begin{equation}
+\begin{aligned}
+K^{abc}_{ijk} &= v_{dk}^{bc} \bar\Lambda_{ij}^{ad} + v_{dk}^{ac} \bar\Lambda_{ij}^{db} + v_{dj}^{cb} \bar\Lambda_{ik}^{ad} 
++ v_{dj}^{ab} \bar\Lambda_{ik}^{dc} + v_{di}^{ca} \bar\Lambda_{jk}^{bd} + v_{di}^{ba} \bar\Lambda_{jk}^{dc} \\
+&- v_{jk}^{lc} \bar\Lambda_{li}^{ba} - v_{ik}^{lc} \bar\Lambda_{lj}^{ab} - v_{kj}^{lb} \bar\Lambda_{li}^{ca} 
+- v_{ij}^{lb} \bar\Lambda_{lk}^{ac} - v_{ki}^{la} \bar\Lambda_{lj}^{cb} - v_{ji}^{la} \bar\Lambda_{lk}^{bc},
+\end{aligned}
+\end{equation}
+where $\bar\Lambda_{ij}^{ab}$ are the covariant Lagrange multipliers,
+\begin{equation}
+\begin{aligned}
+\bar \Lambda_{ij}^{ab} &= \frac{2}{3}\Lambda_{ij}^{ab} + \frac{1}{3} \Lambda_{ij}^{ba}.
+\end{aligned}
+\end{equation}
+Additionally, the conjugate-transposed amplitudes in \eq{eq:Eccsd(t)} are replaced by the covariant 
+Lagrange multipliers $\bar\Lambda_{ij}^{ab}$ and $\bar \Lambda_i^a = \frac{1}{2} \Lambda_i^a$.
+
+\section{Open-shell CCSD/DSCD Lagrangian}
+The factorization of the open-shell CCSD/DCSD amplitude equations roughly follows
+the factorization of the closed-shell equations, \sect{sec:cs-ccsd}. 
+The open-shell CCSD and DCSD Lagrangian -- i.e., spin dependent -- is given by
+\begin{equation}
+\begin{aligned}
+\mathcal{L} &= \mathcal{L}_{\alpha} + \mathcal{L}_{\beta} + \mathcal{L}_{\alpha\beta}
+\end{aligned}
+\end{equation}
+
+\begin{equation}
+\begin{aligned}
+\mathcal{L}_{\alpha} &= 
+\half \left[v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}} T^{\spa{k}\spa{l}}_{\spa{c}\spa{d}} + 
+\left(\hat f_{\spa{k}}^{\spa{c}} + f_{\spa{k}}^{\spa{c}}\right) T^{\spa{k}}_{\spa{c}} \right] 
++ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \left(\hat v_{\spa{k}\spa{l}}^{\spa{i}\spa{j}} 
+\red{+ \half v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}} T^{\spa{i}\spa{j}}_{\spa{c}\spa{d}}}\right) 
+T^{\spa{k}\spa{l}}_{\spa{a}\spa{b}}
++ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}} 
+δ_{\spa{a}}^{\spa{p}} δ_{\spa{b}}^{\spa{q}}\\ 
+&+ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \Sop{\spa{a}\spa{b}}{\spa{i}\spa{j}}\left\{
+  \hat x_{\spa{a}}^{\spa{c}} T^{\spa{i}\spa{j}}_{\spa{c}\spa{b}}
+- \hat x_{\spa{k}}^{\spa{i}} T^{\spa{k}\spa{j}}_{\spa{a}\spa{b}} 
+- K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}} 
+\left(δ_{\spa{k}}^{\spa{p}} δ_{\spa{b}}^{\spa{q}} - 
+\frac{1}{2} δ_{\spa{k}}^{\spa{p}} δ_{\spa{l}}^{\spa{q}} T^{\spa{l}}_{\spa{b}}\right) T^{\spa{k}}_{\spa{a}} \right\}\\
+&+ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \ASop{\spa{a}\spa{b}}{\spa{i}\spa{j}}\left\{
+ \left(\hat v_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} - \hat v_{\spa{a}\spa{l}}^{\spa{d}\spa{i}}
++ \bar x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}}\right)T^{\spa{l}\spa{j}}_{\spa{d}\spa{b}}
++ \left(\hat v_{\spa{a}\spb{l}}^{\spa{i}\spb{d}}
++ x_{\spa{a}\spb{l}}^{\spa{i}\spb{d}}\right)T^{\spa{j}\spb{l}}_{\spa{b}\spb{d}} \right\}\\
+&+Λ_{\spa{i}}^{\spa{a}} \left(K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}}
+δ_{\spa{a}}^{\spa{p}} δ_{\spa{j}}^{\spa{q}}  
++K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}} δ_{\spa{a}}^{\spa{p}} δ_{\spb{j}}^{\spb{q}}\right)
+-Λ_{\spa{i}}^{\spa{a}} T^{\spa{k}}_{\spa{a}} \left(
+  K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}}δ_{\spa{k}}^{\spa{p}} δ_{\spa{j}}^{\spa{q}} 
+ +K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}}δ_{\spa{k}}^{\spa{p}} δ_{\spb{j}}^{\spb{q}}\right) \\
+&+Λ_{\spa{i}}^{\spa{a}} \hat h_{\spa{a}}^{\spa{i}} 
++ Λ_{\spa{i}}^{\spa{a}} \hat f_{\spa{j}}^{\spa{b}} T^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} 
++ Λ_{\spa{i}}^{\spa{a}} \hat f_{\spb{j}}^{\spb{b}} T^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} 
+- Λ_{\spa{i}}^{\spa{a}} \hat v_{\spa{j}\spa{k}}^{\spa{i}\spa{c}} T^{\spa{j}\spa{k}}_{\spa{a}\spa{c}}
+- Λ_{\spa{i}}^{\spa{a}} \hat v_{\spa{j}\spb{k}}^{\spa{i}\spb{c}} T^{\spa{j}\spb{k}}_{\spa{a}\spb{c}},
+\end{aligned}
+\end{equation}
+$\mathcal{L}_{\beta}$ is obtained from $\mathcal{L}_{\alpha}$ by flipping the spins.
+\begin{equation}
+\begin{aligned}
+\mathcal{L}_{\alpha\beta} &= 
+v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{k}\spb{l}}_{\spa{c}\spb{d}}  
++ Λ_{\spa{i}\spb{j}}^{\spa{a}\spb{b}} \left(\hat v_{\spa{k}\spb{l}}^{\spa{i}\spb{j}} 
+\red{+ v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{i}\spb{j}}_{\spa{c}\spb{d}}}\right) 
+T^{\spa{k}\spb{l}}_{\spa{a}\spb{b}}
++ Λ_{\spa{i}\spb{j}}^{\spa{a}\spb{b}} K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}} 
+δ_{\spa{a}}^{\spa{p}} δ_{\spb{b}}^{\spb{q}}\\ 
+&+ Λ_{\spa{i}\spb{j}}^{\spa{a}\spb{b}}\left\{ 
+  \hat x_{\spa{a}}^{\spa{c}} T^{\spa{i}\spb{j}}_{\spa{c}\spb{b}}
+ +\hat x_{\spb{b}}^{\spb{d}} T^{\spa{i}\spb{j}}_{\spa{a}\spb{d}}
+- \hat x_{\spa{k}}^{\spa{i}} T^{\spa{k}\spa{j}}_{\spa{a}\spa{b}} 
+- \hat x_{\spb{l}}^{\spb{j}} T^{\spa{i}\spb{l}}_{\spa{a}\spb{b}} \right.\\
+&+ \left(\hat v_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} - \hat v_{\spa{a}\spa{l}}^{\spa{d}\spa{i}}
++ x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}}+\bar x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}}\right)T^{\spa{l}\spb{j}}_{\spa{d}\spb{b}}
++ \left(\hat v_{\spb{b}\spb{l}}^{\spb{j}\spb{d}} - \hat v_{\spb{b}\spb{l}}^{\spb{d}\spb{j}}
++ 2 x_{\spb{b}\spb{l}}^{\spb{j}\spb{d}}\right)T^{\spa{i}\spb{l}}_{\spa{a}\spb{d}}\\
+&+ \left(\hat v_{\spa{a}\spb{l}}^{\spa{i}\spb{d}} 
++ v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{i}\spa{k}}_{\spa{a}\spa{c}}\right)T^{\spb{l}\spb{j}}_{\spb{d}\spb{b}}
++ \hat v_{\spa{l}\spb{b}}^{\spa{d}\spb{j}} T^{\spa{i}\spa{l}}_{\spa{a}\spa{d}}
+-\hat v_{\spa{a}\spb{k}}^{\spa{c}\spb{j}} T^{\spa{i}\spb{k}}_{\spa{c}\spb{b}}
+-\left(\hat v_{\spa{k}\spb{b}}^{\spa{i}\spb{d}} \red{-v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}}T^{\spa{i}\spb{l}}_{\spa{c}\spb{b}}} \right) T^{\spa{k}\spb{j}}_{\spa{a}\spb{d}}\\
+&\left.- K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}} 
+\left( T^{\spa{k}}_{\spa{a}} δ_{\spa{k}}^{\spa{p}} δ_{\spb{b}}^{\spb{q}}
++ T^{\spb{l}}_{\spb{b}} δ_{\spa{a}}^{\spa{q}} δ_{\spb{l}}^{\spb{q}} - 
+δ_{\spa{k}}^{\spa{p}} δ_{\spb{l}}^{\spb{q}} T^{\spa{k}}_{\spa{a}} T^{\spb{l}}_{\spb{b}}\right) \right\}\\
+\end{aligned}
+\end{equation}
+
+\begin{equation}
+\begin{aligned}
+K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}} &= v_{\spa{p}\spa{q}}^{\spa{r}\spa{s}} D^{\spa{i}\spa{j}}_{\spa{r}\spa{s}} \qquad\qquad
+K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}} = v_{\spa{p}\spb{q}}^{\spa{r}\spb{s}} D^{\spa{i}\spb{j}}_{\spa{r}\spb{s}}\\
+D^{\spa{i}\spa{j}}_{\spa{r}\spa{s}} &= \left(T^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} + 
+T^{\spa{i}}_{\spa{a}} T^{\spa{j}}_{\spa{b}} - T^{\spa{i}}_{\spa{b}} T^{\spa{j}}_{\spa{a}}\right)δ_{\spa{r}}^{\spa{a}} δ_{\spa{s}}^{\spa{b}}
++\ASop{\spa{i}\spa{j}}{\spa{r}\spa{s}} δ_{\spa{r}}^{\spa{i}} T^{\spa{j}}_{\spa{b}} δ_{\spa{s}}^{\spa{b}}  
++δ_{\spa{r}}^{\spa{i}} δ_{\spa{s}}^{\spa{j}} - δ_{\spa{s}}^{\spa{i}} δ_{\spa{r}}^{\spa{j}} \\
+D^{\spa{i}\spb{j}}_{\spa{r}\spb{s}} &= \left(T^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} + 
+T^{\spa{i}}_{\spa{a}} T^{\spb{j}}_{\spb{b}} \right)δ_{\spa{r}}^{\spa{a}} δ_{\spb{s}}^{\spb{b}}
++ δ_{\spa{r}}^{\spa{i}} T^{\spb{j}}_{\spb{b}} δ_{\spb{s}}^{\spb{b}} 
++ T^{\spa{i}}_{\spa{a}} δ_{\spa{s}}^{\spa{a}} δ_{\spb{s}}^{\spb{j}} 
++δ_{\spa{r}}^{\spa{i}} δ_{\spb{s}}^{\spb{j}} \\
+x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} &= \half T^{\spa{i}\spa{k}}_{\spa{a}\spa{c}} 
+\left(v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}}\red{-v_{\spa{k}\spa{l}}^{\spa{d}\spa{c}}}\right)\\
+\bar x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} &= x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} 
++ T^{\spa{i}\spb{k}}_{\spa{a}\spb{c}} v_{\spa{l}\spb{k}}^{\spa{d}\spb{c}}\\
+x_{\spa{a}\spb{l}}^{\spa{i}\spb{d}} &= \half T^{\spa{i}\spb{k}}_{\spa{a}\spb{c}} 
+\left(v_{\spb{k}\spb{l}}^{\spb{c}\spb{d}}\red{-v_{\spb{k}\spb{l}}^{\spb{d}\spb{c}}}\right)\\
+\hat x_{\spa{k}}^{\spa{i}} &= \hat f_{\spa{k}}^{\spa{i}} + 
+\red{2\times}\frac{1}{2}\left(v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}} T^{\spa{i}\spa{l}}_{\spa{c}\spa{d}}
++v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{i}\spb{l}}_{\spa{c}\spb{d}}\right)\\
+\hat x_{\spa{a}}^{\spa{c}} &= \hat f_{\spa{a}}^{\spa{c}} - 
+\red{2\times}\frac{1}{2}\left(v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}} T^{\spa{k}\spa{l}}_{\spa{a}\spa{d}}
++v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{k}\spb{l}}_{\spa{a}\spb{d}}\right)
+\\
+\end{aligned}
+\end{equation}
+
+\subsection{Spin-restricted open-shell CCSD/DSCD}
+The spin-restricted versions \cmd{rccsd} and \cmd{rdcsd} are obtained through spin-projection of the
+residuals and amplitudes from the spin-dependent equations in each iteration. \cite{knowlesCoupled1993,knowlesErratum2000a} 
+
+In this section we use the following notation:
+\begin{equation}
+\begin{aligned}
+  ~^{αα}T^{ij}_{ab} &= T^{\spa{i}\spa{j}}_{\spa{a}\spa{b}}, \\
+  ~^{ββ}T^{ij}_{ab} &= T^{\spb{i}\spb{j}}_{\spb{a}\spb{b}}, \\
+  ~^{αβ}T^{ij}_{ab} &= T^{\spa{i}\spb{j}}_{\spa{a}\spb{b}}, \\
+\end{aligned}
+\end{equation}
+and the spin-projected amplitudes are denoted by a bar, e.g., $~^{αβ}\bar T^{ij}_{ab}$.
+Moreover, the indices $i,j,\ldots$ run in the following part of the section over the closed-shell part of occupied orbitals, $a,b,\ldots$ over the (doubly) virtual orbitals, 
+and $t,u,\ldots$ over the singly occupied (or singly-virtual) orbitals.
+
+The ``closed-shell'' part of spin-projected $\alpha\beta$ amplitudes is given by
+\begin{equation}
+\begin{aligned}
+~^{αβ}\bar T^{ij}_{ab} = \frac{1}{6} ( ~^{αα}T^{ij}_{ab} + ~^{ββ}T^{ij}_{ab} + 2 ~^{αβ}T^{ij}_{ab} + ~^{αβ}T^{ij}_{ba} +2 ~^{αβ}T^{ji}_{ba} + ~^{αβ}T^{ji}_{ab})
+\end{aligned}
+\end{equation}
+The ``open-shell'' part of spin-projected $\alpha\beta$ amplitudes is given by
+\begin{equation}
+\begin{aligned}
+~^{αβ}\bar T^{ij}_{at} &= \frac{1}{3} ( ~^{ββ}T^{ij}_{at} + 2 ~^{αβ}T^{ij}_{at} + ~^{αβ}T^{ji}_{at})\\
+~^{αβ}\bar T^{tj}_{ab} &= \frac{1}{3} ( ~^{αα}T^{tj}_{ab} + 2 ~^{αβ}T^{tj}_{ab} + ~^{αβ}T^{tj}_{ba})\\
+~^{αβ}\bar T^{tj}_{au} &= ~^{αβ}T^{tj}_{au} + \frac{\delta_{tu}}{2m_s + 2}\left( ~^{β}T^j_a - ~^{α}T^j_a - ~^{αβ}T^{vj}_{av} \right)
+\end{aligned}
+\end{equation}
+The projection corrections for the remaining amplitudes are defined 
+in terms of the new spin-projected $\alpha\beta$ amplitudes as follows.
+For singles amplitudes,
+\begin{equation}
+\begin{aligned}
+~^{α}\bar T^i_a &= \frac{1}{2}\left(~^{α}T^i_a + ~^{β}T^i_a - ~^{αβ}\bar T^{vi}_{av} \right),\\
+~^{β}\bar T^i_a &= \frac{1}{2}\left(~^{α}T^i_a + ~^{β}T^i_a + ~^{αβ}\bar T^{vi}_{av} \right),\\
+~^{α}\bar T^t_a &= ~^{α}T^t_a  \qquad \text{and} \qquad ~^{β}\bar T^i_t = ~^{β} T^i_t.\\
+\end{aligned}
+\end{equation}
+For the $\alpha\alpha$ and $\beta\beta$ amplitudes,
+\begin{equation}
+\begin{aligned}
+~^{\sigma\sigma}\bar T^{ij}_{ab} &= ~^{αβ}\bar T^{ij}_{ab} - ~^{αβ}\bar T^{ij}_{ba},\\
+~^{αα}\bar T^{tj}_{ab} &= ~^{αα}\bar T^{jt}_{ba} = ~^{αβ}\bar T^{tj}_{ab} - ~^{αβ}\bar T^{tj}_{ba},\\
+~^{ββ}\bar T^{ij}_{at} &= ~^{ββ}\bar T^{ji}_{ta} = ~^{αβ}\bar T^{ij}_{at} - ~^{αβ}\bar T^{ji}_{at},\\
+~^{αα}\bar T^{tu}_{ab} &= ~^{αα} T^{tu}_{ab} \qquad \text{and} \qquad ~^{ββ}\bar T^{ij}_{tu} = ~^{ββ} T^{ij}_{tu}.\\
+\end{aligned}
+\end{equation}
+
+\chapter{Two determinant coupled cluster}
+Amplitudes are normal ordered with respect to the formal reference with two active orbitals $t$ and $\spb{u}$.
+The occupied ($i,j,\ldots$) and virtual ($a,b,\ldots$) spaces do not contain the active orbitals.
+The equations follow the equations presented in Ref.\cite{szalay94}.
+Differences because of fixed typos or other reasons are coloured \blue{blue}.
+Terms we have added to ensure energy invariance with respect to the reference choice 
+and which are not explicitly listed in Ref.\cite{szalay94} are coloured \magenta{magenta}.
+Terms we have added to ensure proper antisymmetry and which are not explicitly listed in Ref.\cite{szalay94} are coloured \green{green}.
+IAS terms, which are terms including the all internal singles, are coloured \brown{brown}.
+\begin{align}
+R^i_a &= < {}^A\Phi^i_a |\op H_N e^{\op T_A} | {}^A \Phi >_C - \left( < {}^A\Phi^i_a | e^{\op T_B} | {}^B\Phi ><{}^B\Phi | \op H_N e^{\op T_A} | {}^A \Phi> \right)_C \NL
+      &\equiv < {}^A\Phi^i_a | \op H_N e^{\op T_A} | {}^A \Phi >_C + M^i_a W = 0,
+\end{align}
+\begin{align}
+R^{ij}_{ab} &= <{}^A\Phi^{ij}_{ab} |\op H_N e^{\op T_A}| {}^A \Phi>_C - \left( <{}^A \Phi^{ij}_{ab} |e^{\op T_B}| {}^B \Phi><{}^B\Phi |\op H_N e^{\op T_A}| {}^A\Phi> \right)_C \NL
+            &-\ASop{ij}{ab} \Big[ <{}^A \Phi^i_a |e^{\op T_A}| {}^A\Phi> \left( <{}^A\Phi^j_b |e^{\op T_B}| {}^B\Phi> <{}^B\Phi |\op H_N e^{\op T_A}| {}^A\Phi>  \right)_C \NL
+                           &- \op R(ia) <{}^B \Phi^i_a |e^{\op T_B}| {}^B\Phi> \left( <{}^A\Phi^j_b |e^{\op T_B}| {}^B\Phi> <{}^B\Phi |\op H_N e^{\op T_A}| {}^A\Phi> \right)_C \Big] \NL
+            &\equiv <{}^A\Phi^{ij}_{ab} |\op H_N e^{\op T_A}| {}^A\Phi>_C + M^{ij}_{ab} W = 0,
+\end{align}
+The operator $\op R(ia)$ excludes the active orbitals from the corresponding orbital spaces.
+The following intermediates are used:
+\begin{align}
+\tau^{\spa{i}}_{\spa{a}}               &= T^{\spa{i}}_{\spa{a}} - T^{\spb{i}}_{\spb{a}}, \\
+\tau^{\spb{i}}_{\spb{a}}               &= T^{\spb{i}}_{\spb{a}} - T^{\spa{i}}_{\spa{a}}, \\
+\tau^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} &= T^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} + T^{\spa{i}}_{\spa{a}} T^{\spa{j}}_{\spa{b}}.
+\end{align}
+The singles $M$ tensor is built as follows,
+\begin{align}
+M^{\spa{i}}_{\spa{u}} &= T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}, \\
+\brown{M^{\spa{i}}_{\spa{u}}} &= \brown{T^{\spa{t}}_{\spa{u}} T^{\spb{i}}_{\spb{t}}}, \\
+M^{\spa{t}}_{\spa{a}} &= -T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}}, \\
+\brown{M^{\spa{t}}_{\spa{a}}} &= \brown{-T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{a}}}, \\
+M^{\spa{i}}_{\spa{a}} &= T^{\spb{u}}_{\spb{a}} T^{t\spb{i}}_{u\spb{t}} + T^{\spb{i}}_{\spb{t}} T^{t\spb{u}}_{u\spb{a}}, \\
+\brown{M^{\spa{i}}_{\spa{a}}} &= \brown{T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{t}}}, \\
+\brown{M^{\spa{i}}_{\spa{a}}} &= \brown{T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{a}} T^{\spb{i}}_{\spb{t}}}, \\
+\brown{M^{\spa{t}}_{\spa{u}}} &= \brown{T^{\spa{t}}_{\spa{u}}}.
+\end{align}
+\begin{align}
+M^{\spb{i}}_{\spb{t}} &= T^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}, \\
+\brown{M^{\spb{i}}_{\spb{t}}} &= \brown{T^{\spb{u}}_{\spb{t}} T^{\spa{i}}_{\spa{u}}}, \\
+M^{\spb{u}}_{\spb{a}} &= - T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}, \\
+\brown{M^{\spb{u}}_{\spb{a}}} &= \brown{- T^{\spb{u}}_{\spb{t}} T^{\spa{t}}_{\spa{a}}}, \\
+M^{\spb{i}}_{\bar{a}} &= T^{\spa{t}}_{\spa{a}} T^{\spa{i}\spb{u}}_{u\spb{t}} + T^{\spa{i}}_{\spa{u}} T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}, \\
+\brown{M^{\spb{i}}_{\spb{a}}} &= \brown{T^{\spb{u}}_{\spb{t}} T^{\spa{t}\spa{i}}_{\spa{a}\spa{u}}}, \\
+\brown{M^{\spb{i}}_{\spb{a}}} &= \brown{T^{\spb{u}}_{\spb{t}} T^{\spa{t}}_{\spa{a}} T^{\spa{i}}_{\spa{u}}}, \\
+\brown{M^{\spb{u}}_{\spb{t}}} &= \brown{T^{\spb{u}}_{\spb{t}}}.
+\end{align}
+The all alpha part of the doubles part is built as follows,
+\begin{align}
+M^{\spa{i}\spa{j}}_{\spa{u}\spa{a}} = &\asop{ij} \tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       +\asop{ij} T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}, \\
+\brown{M^{\spa{i}\spa{j}}_{\spa{u}\spa{a}}} = &\brown{T^{\spa{t}}_{\spa{u}} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}}}, \\
+\green{M^{\spa{i}\spa{j}}_{\spa{a}\spa{u}}} = &\green{-\asop{ij} \tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       -\asop{ij} T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}}, \\
+\brown{M^{\spa{i}\spa{j}}_{\spa{a}\spa{u}}} = &\brown{-T^{\spa{t}}_{\spa{u}} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}}}, \\
+M^{\spa{t}\spa{i}}_{\spa{a}\spa{b}} = &\asop{ab} \tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
+                                      +\asop{ab} T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} , \\
+\brown{M^{\spa{t}\spa{i}}_{\spa{a}\spa{b}}} = &\brown{T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{b}\spb{a}}}, \\
+\green{M^{\spa{i}\spa{t}}_{\spa{a}\spa{b}}} = &\green{-\asop{ab} \tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
+                                      -\asop{ab} T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}} , \\
+\brown{M^{\spa{i}\spa{t}}_{\spa{a}\spa{b}}} = &\brown{-T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{b}\spb{a}}}, \\
+M^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} = &-\ASop{ij}{ab} \tau^{\spa{j}}_{\spa{b}} \left( T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
+                                       +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} \right)
+                                       -\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \left( T^{\spb{u}\spb{i}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{b}} \right) \nonumber \\
+                                      &-\asop{\spb{i}\spb{j}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{b}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       -\asop{ab} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{b}}
+                                       -\blue{\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} T^{\spb{u}}_{\spb{a}} T^{\spb{j}}_{\spb{t}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{b}}}, \\
+\brown{M^{\spa{i}\spa{j}}_{\spa{a}\spa{b}}} = &\brown{-\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \tau^{\spb{i}}_{\spb{a}} \left( T^{\spb{u}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{b}}
+                                                      +T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{j}}_{\spb{t}\spb{b}}\right)} \nonumber \\ 
+                                              &\brown{-\asop{\spb{i}\spb{j}} T^{\spa{t}}_{\spa{u}} T^{\spb{j}}_{\spb{t}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{b}}
+                                              -\asop{\spb{a}\spb{b}} T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{b}} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}}},\\
+M^{\spa{i}\spa{t}}_{\spa{a}\spa{u}}         = &-T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}, \\
+\green{M^{\spa{t}\spa{i}}_{\spa{a}\spa{u}}} = &\green{T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}, \\
+\green{M^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}} = &\green{T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}, \\
+\green{M^{\spa{t}\spa{i}}_{\spa{u}\spa{a}}} = &\green{-T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}, \\
+\brown{M^{\spa{i}\spa{t}}_{\spa{a}\spa{u}}} = &\brown{-\tau^{\spb{i}}_{\spb{a}} T^{\spa{t}}_{\spa{u}}}, \\
+\brown{M^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}} = &\brown{+\tau^{\spb{i}}_{\spb{a}} T^{\spa{t}}_{\spa{u}}}, \\
+\brown{M^{\spa{t}\spa{i}}_{\spa{a}\spa{u}}} = &\brown{+\tau^{\spb{i}}_{\spb{a}} T^{\spa{t}}_{\spa{u}}}, \\
+\brown{M^{\spa{t}\spa{i}}_{\spa{u}\spa{a}}} = &\brown{-\tau^{\spb{i}}_{\spb{a}} T^{\spa{t}}_{\spa{u}}}.
+\end{align}
+The all beta part of the doubles $M$ tensor is obtained from the all alpha part analogously to the presented singles $M$ tensor. \newline
+The alpha beta part is calculated as follows,
+\begin{align}
+M^{\spa{i}\spb{j}}_{\spa{u}\spb{a}} = &-\tau^{\spb{j}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
+                                       -T^{\spa{j}}_{\spa{u}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
+                                       -T^{\spa{t}}_{\spa{a}} \tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}} 
+                                       -T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spa{j}}_{\spa{a}\spa{u}},\\
+\brown{M^{\spa{i}\spb{j}}_{\spa{u}\spb{a}}} = &\brown{T^{\spa{t}}_{\spa{u}} T^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}},\\
+\magenta{M^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}} = &\magenta{-\tau^{\spa{j}}_{\spa{a}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{t}} 
+                                                -T^{\spb{j}}_{\spb{t}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
+                                                -T^{\spb{u}}_{\spb{a}} \tau^{\spa{i}\spb{j}}_{\spa{u}\spb{t}}
+                                                -T^{\spa{i}}_{\spa{u}} T^{\spb{j}\spb{u}}_{\spb{t}\spb{a}}}, \\
+\brown{M^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}} = &\brown{T^{\spb{u}}_{\spb{t}} T^{\spa{i}\spb{j}}_{\spa{u}\spb{a}}},\\
+M^{\spa{t}\spb{i}}_{\spa{a}\spb{b}} = &\tau^{\spb{i}}_{\spb{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
+                                      +T^{\spa{t}}_{\spa{b}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
+                                      +T^{\spa{i}}_{\spa{u}} \tau^{\spa{t}\spb{u}}_{\spa{b}\spb{a}}
+                                      +T^{\spb{u}}_{\spb{a}} T^{\spa{i}\spa{t}}_{\spa{u}\spa{b}},\\
+\brown{M^{\spa{t}\spb{i}}_{\spa{a}\spb{b}}} = &\brown{- T^{\spa{t}}_{\spa{u}} T^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} ,\\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} = &\magenta{\tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}
+                                                +T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
+                                                +T^{\spb{i}}_{\spb{t}} \tau^{\spa{t}\spb{u}}_{\spa{a}\spb{b}}
+                                                +T^{\spa{t}}_{\spa{a}} T^{\spb{i}\spb{u}}_{\spb{t}\spb{b}}},\\
+\brown{M^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} = &\brown{-T^{\spb{u}}_{\spb{t}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{b}}}, \\
+M^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} = &-\tau^{\spb{j}}_{\spb{b}} (T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}
+                                      +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}})
+                                \blue{-\tau^{\spa{i}}_{\spa{a}}(T^{\spa{j}\spb{u}}_{\spa{u}\spb{t}} T^{\spa{t}}_{\spa{b}}
+                                      +T^{\spa{t}\spb{u}}_{\spa{b}\spb{t}} T^{\spa{j}}_{\spa{u}})} \nonumber \\
+                                     &+T^{\spb{i}}_{\spb{t}} T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spa{j}}_{\spa{u}\spa{b}} 
+                                      +T^{\spa{t}}_{\spa{b}} T^{\spa{j}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{t}\spb{a}}
+                                      -T^{\spa{j}}_{\spa{u}} T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{b}\spb{t}}
+                                      -T^{\spa{t}}_{\spa{b}} T^{\spb{i}}_{\spb{t}} T^{\spa{j}\spb{u}}_{\spa{u}\spb{a}} \nonumber \\
+                                     &-\tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}} \tau^{\spa{t}\spb{u}}_{\spa{b}\bar{a}}
+                                      +T^{\spa{j}\spb{u}}_{\spa{u}\spb{t}} T^{\spa{t}\spb{i}}_{\spa{b}\spb{a}}
+                                      +T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} T^{\blue{\spa{j}\spb{u}}}_{\spa{b}\spb{a}} 
+                                      +T^{\spa{t}\spb{u}}_{\spa{b}\spb{t}} T^{\spa{j}\spb{i}}_{\spa{u}\spb{a}} \nonumber \\
+                                     &+T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} T^{\spa{j}\spb{i}}_{\spa{b}\spb{t}} 
+                                \blue{-T^{\spa{t}\spa{j}}_{\spa{u}\spa{b}} T^{\spb{u}\spb{i}}_{\spb{t}\spb{a}}}
+                                      -T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} T^{\spa{j}\spb{u}}_{\spa{b}\spb{t}} 
+                                      -T^{\spa{j}\spb{u}}_{\spa{u}\spb{a}} T^{\spa{t}\spb{i}}_{\spa{b}\spb{t}},\\
+\brown{M^{\spa{i}\spb{j}}_{\spa{a}\spb{b}}} = &\brown{-\tau^{\spb{j}}_{\spb{b}} T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{t}}
+                                                      -\tau^{\spa{i}}_{\spa{a}} T^{\spb{u}}_{\spb{t}} T^{\spa{j}\spa{t}}_{\spa{u}\spa{b}}
+                                                      +T^{\spa{t}}_{\spa{u}} T^{\spb{i}}_{\spb{t}} T^{\spa{j}\spb{u}}_{\spa{b}\spb{a}}
+                                                      +T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{a}} T^{\spa{j}\spb{i}}_{\spa{b}\spb{t}}} \nonumber \\
+                                              &\brown{+T^{\spb{u}}_{\spb{t}} T^{\spa{t}}_{\spa{b}} T^{\spa{j}\spb{i}}_{\spa{u}\spb{a}}
+                                                      +T^{\spb{u}}_{\spb{t}} T^{\spa{j}}_{\spa{u}} T^{\spa{t}\spb{i}}_{\spa{b}\spb{a}}},\\
+M^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} = &T^{\spa{i}}_{\spa{u}},\\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}} = &\magenta{T^{\spb{i}}_{\spb{t}}}, \\
+M^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} = &\tau^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}, \\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{a}\spb{t}}} = &\magenta{\tau^{\spb{i}\spb{u}}_{\spb{t}\spb{a}}}, \\
+M^{\spa{t}\spb{i}}_{\spa{a}\spb{t}} = &\tau^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}, \\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}} = &\magenta{\tau^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}},\\
+M^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} = &-T^{\spa{t}}_{\spa{a}},\\
+\magenta{M^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}} = &\magenta{-T^{\spb{u}}_{\spb{a}}},\\
+M^{\spa{i}\spb{j}}_{\spa{u}\spb{t}} = &-\tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}}, \\
+M^{\spa{t}\spb{u}}_{\spa{a}\spb{b}} = &-\tau^{\spa{t}\spb{u}}_{\spa{b}\spb{a}}.
+\end{align}
+The effective Hamiltonian $W$ is just the all active part of the residuum,
+\begin{equation}
+W = R^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}.
+\end{equation}
+The all internal doubles $T^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}$ coupled cluster amplitude 
+is set to zero at the beginning of every iteration.
+At the end of every iteration the all internal doubles residuum $R^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}$ is set to zero. \newline
+IAS contribution to the energy,
+\begin{equation}
+\brown{\Delta E_{\mathrm{IAS}}} = \brown{-W^{\spa{t}\spb{u}}_{\spa{u}\spb{t}} T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{t}}}.
+\end{equation}
+\addcontentsline{toc}{chapter}{Bibliography}
+\bibliography{references.bib}
+\bibliographystyle{naturemag}
+\end{document}
diff --git a/docs/equations/references.bib b/docs/equations/references.bib
new file mode 100755
index 0000000..28e5b8e
--- /dev/null
+++ b/docs/equations/references.bib
@@ -0,0 +1,110 @@
+%DEFINITIONS
+@string{theochem="J. Mol. Struct. THEOCHEM"}
+@string{acp="Adv. Chem. Phys."}
+@string{arpc="Annu. Rev. Phys. Chem."}
+@string{cp="Chem. Phys."}
+@string{cpl="Chem. Phys. Lett."}
+@string{ijqc="Int. J. Quantum Chem."}
+@string{ijqcs="Int. J. Quantum Chem. Symp."}
+@string{jcc="J. Comput. Chem."}
+@string{jcop="J. Comput. Phys."}
+@string{jcp="J. Chem. Phys."}
+@string{jctc="J. Chem. Theory Comput."}
+@string{pccp="Phys. Chem. Chem. Phys."}
+@string{mp="Mol. Phys."}
+@string{jpc="J. Phys. Chem."}
+@string{jpca="J. Phys. Chem. A"}
+@string{jpcb="J. Phys. Chem. B"}
+@string{pra="Phys. Rev. A"}
+@string{prb="Phys. Rev. B"}
+@string{prl="Phys. Rev. Lett."}
+@string{tcha="Theor. Chim. Acta"}
+@string{zpb="Z. Phys. B"}
+@string{rmp="Rev. Mod. Phys."}
+@string{aqc="Adv. Quant. Chem."}
+@string{pnas="Proc. Natl. Acad. Sci."}
+@string{cpr="Comp. Phys. Rep."}
+@string{acs="Acta Chem. Scand."}
+@string{cccc="Coll. Czech. Chem. Commun."}
+@string{jacs="J. Am. Chem. Soc."}
+@string{jmspect="J. Mol. Spectr."}
+@string{jmstruc="J. Mol. Struc."}
+@string{jmc="J. Mat. Chem."}
+@string{jpb="J. Phys. B"}
+@string{la="Lamgmuir"}
+@string{man="manuscript"}
+@string{nua="Nucl. Phys. A"}
+@string{pac="Pure \& Appl. Chem."}
+@string{chr="Chem. Rev."}
+@string{sub="submitted"}
+@string{tca="Theor. Chim. Acta"}
+@string{tcac="Theor. Chem. Acc."}
+@string{tcan="Theor. Chem. Acc."}
+@string{bbpc="Ber. Bunsenges. Phys. Chem."}
+@string{sci="Science"}
+@string{farad="Farad. Discuss. Chem. Soc."}
+@string{piascs="Proc. Indian Acad. Sci. (Chem. Sci.)"}
+
+
+@article{hampelComparison1992,
+  title = {A Comparison of the Efficiency and Accuracy of the Quadratic Configuration Interaction ({{QCISD}}), Coupled Cluster ({{CCSD}}), and {{Brueckner}} Coupled Cluster ({{BCCD}}) Methods},
+  author = {Hampel, Claudia and Peterson, Kirk A. and Werner, Hans-Joachim},
+  year = {1992},
+  journal = cpl,
+  volume = {190},
+  number = {1-2},
+  pages = {1},
+  issn = {0009-2614},
+  doi = {10.1016/0009-2614(92)86093-W},
+  abstract = {The coupled-cluster method restricted to single and double excitations from a closed-shell reference function (CCSD) and the corresponding quadratic configuration interaction method (QCISD) are formulated in terms of quantities which can be computed directly from the two-electron integrals in AO basis. A simple yet effective method to accelerate convergence in Brueckner coupled-cluster (BCCD) calculations is also described. Using this procedure BCCD calculations require no more effort than CCSD calculations. In order to compare the accuracy of all three methods potential energy functions and spectroscopic constants have been calculated for N2, CO, F2, and HF using large basis sets.},
+}
+
+@article{szalay94,
+title = {Analytic energy gradients for the two‐determinant coupled cluster method with application to singlet excited states of butadiene and ozone},
+author = {Szalay, Péter G. and Bartlett, Rodney J.},
+year = 1994,
+journal = jcp,
+volume = 101,
+pages = 4936,
+doi = {10.1063/1.467416},
+}
+
+@article{katsSparse2013,
+  title = {Sparse Tensor Framework for Implementation of General Local Correlation Methods},
+  author = {Kats, Daniel and Manby, Frederick R.},
+  year = {2013},
+  journal = jcp,
+  volume = {138},
+  number = {14},
+  pages = {144101},
+  issn = {0021-9606, 1089-7690},
+  doi = {10.1063/1.4798940},
+  abstract = {Coupled-cluster methods offer unprecedented accuracy for a wide range of chemically important properties, but the steep scaling of computational cost with system size makes widespread use challenging. Local approximations, building on the short-range nature of electron correlation effects in insulators, help a great deal, but are much more complicated than their canonical counterparts. In this work we discuss an automated implementation scheme for local coupled-cluster methods, based on an interpreter and an underlying representation of sparse tensors. We demonstrate the efficacy of the approach through implementation of a very wide range of singles-and-doubles-based coupled-cluster schemes.},
+}
+
+@article{knowlesCoupled1993,
+  title = {Coupled Cluster Theory for High Spin, Open Shell Reference Wave Functions},
+  author = {Knowles, Peter J. and Hampel, Claudia and Werner, Hans-Joachim},
+  year = {1993},
+  journal = jcp,
+  volume = {99},
+  number = {7},
+  pages = {5219},
+  issn = {0021-9606, 1089-7690},
+  doi = {10.1063/1.465990},
+  abstract = {The coupled cluster method restricted to single and double excitations (CCSD) is considered for the case of a spin restricted Hartree{\textendash}Fock open shell reference determinant. A spin{\textendash}orbital based formulation, in which the cluster operator spans exactly the minimal first order interacting space, is presented, and computationally optimal working equations are given. In the limit of a large number of closed shell orbitals, the cost is identical to that of an optimum treatment of an equivalent closed shell problem, which is obtained as a special case of the formulation presented. The theory is applied to the calculation of a number of diatomic potential energy functions and compared with spin-unrestricted theory.},
+}
+
+@article{knowlesErratum2000a,
+  title = {Erratum: ``{{Coupled}} Cluster Theory for High Spin, Open Shell Reference Wave Functions'' [ {{J}}. {{Chem}}. {{Phys}}. 99, 5219 (1993)]},
+  author = {Knowles, Peter J. and Hampel, Claudia and Werner, Hans-Joachim},
+  year = {2000},
+  journal = jcp,
+  volume = {112},
+  number = {6},
+  pages = {3106},
+  issn = {0021-9606},
+  doi = {10.1063/1.480886},
+}
+
+
diff --git a/docs/make.jl b/docs/make.jl
new file mode 100644
index 0000000..75d3415
--- /dev/null
+++ b/docs/make.jl
@@ -0,0 +1,51 @@
+push!(LOAD_PATH,"../src/")
+using Documenter, ElemCo
+
+DocMeta.setdocmeta!(ElemCo, :DocTestSetup, :(using ElemCo); recursive=true)
+
+cp(joinpath(@__DIR__,"equations","equations.pdf"),joinpath(@__DIR__,"src","assets","equations.pdf"), force=true)
+
+makedocs(
+  modules = [ElemCo],
+  format = Documenter.HTML(
+    # Use clean URLs, unless built as a "local" build
+    prettyurls = !("local" in ARGS),
+    assets = ["assets/favicon.ico"],
+  ),
+  sitename="ElemCo.jl documentation",
+  pages = [
+    "Home" => "index.md",
+    "Manual" => [
+      "Running calculations" => "elemco.md",
+      "Options" => "options.md" 
+      ],
+    "Internals" => [
+      "bohf.md",
+      "cc.md",
+      "cctools.md",
+      "constants.md",
+      "decomptools.md",
+      "dfcc.md",
+      "dfdump.md",
+      "dfhf.md",
+      "dfmcscf.md",
+      "dftools.md",
+      "diis.md",
+      "dump.md",
+      "dumptools.md",
+      "ecinfos.md",
+      "ecmethod.md",
+      "fockfactory.md",
+      "mio.md",
+      "mnpy.md",
+      "msystem.md",
+      "orbtools.md",
+      "tensortools.md",
+      "utils.md"
+    ]
+  ],
+  checkdocs=:exports)
+
+deploydocs(
+    repo = "github.com/fkfest/ElemCo.jl-devel.git",
+)
diff --git a/docs/src/assets/favicon.ico b/docs/src/assets/favicon.ico
new file mode 100755
index 0000000..f3bef37
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diff --git a/docs/src/assets/logo.png b/docs/src/assets/logo.png
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diff --git a/docs/src/bohf.md b/docs/src/bohf.md
new file mode 100644
index 0000000..c6d26de
--- /dev/null
+++ b/docs/src/bohf.md
@@ -0,0 +1,18 @@
+# Bi-orthogonal Hartree-Fock 
+
+```@meta
+CurrentModule = ElemCo.BOHF
+```
+
+```@docs
+BOHF
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [BOHF]
+Private = false
+Order = [:function]
+```
+
diff --git a/docs/src/cc.md b/docs/src/cc.md
new file mode 100644
index 0000000..1163369
--- /dev/null
+++ b/docs/src/cc.md
@@ -0,0 +1,83 @@
+# Coupled-cluster methods
+
+```@meta
+CurrentModule = ElemCo.CoupledCluster
+```
+
+```@docs
+CoupledCluster
+```
+
+Lagrange multiplier equations for coupled cluster singles/doubles methods:
+
+```math
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^m_e}&=
+\left(2 v_{qm}^{pe} - v_{qm}^{ep}\right) \hat D_p^q + 2f_m^e 
+- 2 Λ_{ij}^{eb} \hat v_{mb}^{ij}
++ 2 K_{mj}^{rs} \delta_r^e \left(\delta_s^j + \delta_s^b T^j_b \right) \\
+&+2 D_{mj}^{kl} \hat v_{kl}^{ej}  
+- 2 Λ_{ij}^{eb} \left(\hat v_{mb}^{cd} T^{ij}_{cd}\right)
+- D_d^e \hat f_m^d + D_m^k \hat f_k^e 
+- 2 D_{id}^{el} \hat v_{ml}^{id} 
++ 2 D_{md}^{al} \hat v_{al}^{ed}\\
+&+ 2\bar D_{ic}^{ek} \hat v_{km}^{ic} 
+- 2\bar D_{mc}^{ak} \hat v_{ka}^{ec} 
+- Λ_{i}^{e} \hat f_{m}^{i}
++ Λ_{m}^{a} \hat f_{a}^{e}
+- Λ_i^e x_m^i - Λ_m^a x_a^e.
+\end{aligned}
+```
+
+```math
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^{mn}_{ef}}&=
+\tilde v_{mn}^{ef} 
++ Λ_{ij}^{ef} \left(\hat v_{mn}^{ij} \red{+ v_{mn}^{cd} T^{ij}_{cd}}\right) 
+\red{+ D_{mn}^{kl} v_{kl}^{ef} } + K_{mn}^{rs} \delta_r^e \delta_s^f\\
+&+ \mathcal{P}(em;fn)\left\{ 
+Λ_{mn}^{af} \left(\hat f_a^e - \red{2\times}\frac{1}{2} x_a^e\right)
+- Λ_{in}^{ef} \left(\hat f_m^i + \red{2\times}\frac{1}{2} x_m^i\right)
+\right. \\
+&+ \mathcal{T}(mn) \left[\red{2\times}\frac{1}{4} v_{kn}^{ef} D_m^k 
+- \red{2\times}\frac{1}{4} v_{mn}^{cf} D_c^e
++ Λ_{in}^{af}\left(\hat v_{am}^{ie} + v_{km}^{ce}\tilde T^{ik}_{ac}\right)\right.\\
+&\left.+ \frac{1}{2} \left(
+  Λ_m^e \hat f_n^f 
++ Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right) \right] 
+\\
+&\left.- Λ_{in}^{af} \hat v_{ma}^{ie} - Λ_{in}^{eb} \hat v_{mb}^{if}
+\red{-D_{nc}^{fl} v_{ml}^{ce} +\bar D_{nd}^{ek}v_{km}^{fd}} \right\},\\
+\end{aligned}
+```
+with
+```math
+\begin{aligned}
+&K_{mn}^{rs} = \hat \Lambda_{mn}^{pq} v_{pq}^{rs} \\
+&\hat \Lambda_{mn}^{pq} = Λ_{mn}^{ab}\delta_a^p\delta_b^q 
+- Λ_{mn}^{ab} T^i_a  \delta_i^p \delta_b^q
+- Λ_{mn}^{ab} \delta_a^p T^j_b \delta_j^q
++ Λ_{mn}^{ab} T^i_a T^j_b \delta_i^p \delta_j^q\\
+&x_m^i = \tilde T^{il}_{cd} v_{ml}^{cd} \qquad\qquad
+x_a^e = \tilde T^{kl}_{ac} v_{kl}^{ec}\\
+&\mathcal{T}(mn) X_{mn}^{ef} = 2X_{mn}^{ef} - X_{nm}^{ef}\\
+&D_{ij}^{kl} = \Lambda_{ij}^{cd} T^{kl}_{cd} \\
+&D_{ib}^{aj} = \Lambda_{ik}^{ac} \tilde T^{kj}_{cb} \\
+&\bar D_{ib}^{aj} = \Lambda_{ik}^{ac} T^{kj}_{cb} + \Lambda_{ik}^{ca} T^{kj}_{bc} \\
+\end{aligned}
+```
+
+## Exported functions
+ 
+```@autodocs
+Modules = [CoupledCluster]
+Private = false
+Order = [:function]
+``` 
+
+## Internal functions
+```@autodocs
+Modules = [CoupledCluster]
+Public = false
+Order = [:function]
+``` 
diff --git a/docs/src/cctools.md b/docs/src/cctools.md
new file mode 100644
index 0000000..89fd44d
--- /dev/null
+++ b/docs/src/cctools.md
@@ -0,0 +1,22 @@
+# Coupled-cluster tools
+
+```@docs
+ElemCo.CCTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo.CCTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ElemCo.CCTools]
+Public = false
+Order = [:function]
+```
+
+
diff --git a/docs/src/constants.md b/docs/src/constants.md
new file mode 100644
index 0000000..ddefe03
--- /dev/null
+++ b/docs/src/constants.md
@@ -0,0 +1,9 @@
+# Constants and transformations between units
+
+```@meta
+CurrentModule = ElemCo.Constants
+```
+
+```@autodocs
+Modules = [Constants]
+``` 
diff --git a/docs/src/decomptools.md b/docs/src/decomptools.md
new file mode 100644
index 0000000..ae43984
--- /dev/null
+++ b/docs/src/decomptools.md
@@ -0,0 +1,22 @@
+# Tensor-decomposition tools
+
+```@docs
+ElemCo.DecompTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo.DecompTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ElemCo.DecompTools]
+Public = false
+Order = [:function]
+```
+
+
diff --git a/docs/src/dfcc.md b/docs/src/dfcc.md
new file mode 100644
index 0000000..80082eb
--- /dev/null
+++ b/docs/src/dfcc.md
@@ -0,0 +1,20 @@
+# Density-fitted Coupled Cluster methods
+
+```@docs
+ElemCo.DFCoupledCluster
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo.DFCoupledCluster]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ElemCo.DFCoupledCluster]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/dfdump.md b/docs/src/dfdump.md
new file mode 100644
index 0000000..22f0664
--- /dev/null
+++ b/docs/src/dfdump.md
@@ -0,0 +1,24 @@
+# Generation of integrals using density fitting
+
+```@meta
+CurrentModule = ElemCo.DfDump
+```
+
+```@docs
+DfDump
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DfDump]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DfDump]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/dfhf.md b/docs/src/dfhf.md
new file mode 100644
index 0000000..37d4dd8
--- /dev/null
+++ b/docs/src/dfhf.md
@@ -0,0 +1,43 @@
+# Density-fitted Hartree-Fock
+
+```@meta
+CurrentModule = ElemCo.DFHF
+```
+
+The density-fitted Hartree-Fock (DF-HF) method is a method for computing
+the Hartree-Fock energy using density fitting. The DF-HF method is
+implemented in ElemCo.jl using the `@dfhf` macro. Here's an example of
+how you can use this macro:
+
+```julia
+using ElemCo
+
+# Define the molecule
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+# Compute DF-HF
+@dfhf
+```
+
+This code defines a water molecule, computes DF-HF using the cc-pVDZ
+basis set, and calculates the DF-HF energy.
+
+## Exported functions and types
+
+```@autodocs
+Modules = [DFHF]
+Private = false
+```
+
+## Internal functions
+```@autodocs
+Modules = [DFHF]
+Public = false
+```  
diff --git a/docs/src/dfmcscf.md b/docs/src/dfmcscf.md
new file mode 100644
index 0000000..20a972c
--- /dev/null
+++ b/docs/src/dfmcscf.md
@@ -0,0 +1,16 @@
+# MCSCF program
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo.DFMCSCF]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ElemCo.DFMCSCF]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/dftools.md b/docs/src/dftools.md
new file mode 100644
index 0000000..9362830
--- /dev/null
+++ b/docs/src/dftools.md
@@ -0,0 +1,20 @@
+# Density-fitting tools
+
+```@docs
+ElemCo.DFTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo.DFTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ElemCo.DFTools]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/diis.md b/docs/src/diis.md
new file mode 100644
index 0000000..b1dd691
--- /dev/null
+++ b/docs/src/diis.md
@@ -0,0 +1,30 @@
+# DIIS solver
+
+```@meta
+CurrentModule = ElemCo.DIIS
+```
+
+```@docs  
+DIIS
+```
+
+## Main structure
+
+```@docs
+Diis
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DIIS]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DIIS]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/dump.md b/docs/src/dump.md
new file mode 100644
index 0000000..eafde19
--- /dev/null
+++ b/docs/src/dump.md
@@ -0,0 +1,31 @@
+# FCIDump files
+
+```@meta
+CurrentModule = ElemCo.FciDump
+```
+
+```@docs
+FciDump
+```
+
+The FCIDump file format is a simple text file format for storing molecular integrals. It is used by many quantum chemistry programs. 
+
+## Storage of molecular integrals
+```@docs
+FDump
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [FciDump]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [FciDump]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/dumptools.md b/docs/src/dumptools.md
new file mode 100644
index 0000000..5ea8232
--- /dev/null
+++ b/docs/src/dumptools.md
@@ -0,0 +1,24 @@
+# Dump tools 
+
+```@meta
+CurrentModule = ElemCo.DumpTools
+```
+
+```@docs
+DumpTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DumpTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DumpTools]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/ecinfos.md b/docs/src/ecinfos.md
new file mode 100644
index 0000000..a4d4a5a
--- /dev/null
+++ b/docs/src/ecinfos.md
@@ -0,0 +1,48 @@
+# ElemCo.jl global information
+
+```@meta
+CurrentModule = ElemCo.ECInfos
+```
+
+```@docs
+ECInfos
+```
+
+## Main structure
+```@docs
+ECInfo
+```
+
+## Exported functions
+```@autodocs
+Modules = [ECInfos]
+Private = false
+Order = [:function]
+Filter = t -> t ∉ [ElemCo.file_exists, ElemCo.add_file!, ElemCo.copy_file!, ElemCo.delete_file!, ElemCo.delete_files!, ElemCo.delete_temporary_files!]
+```
+
+## File management
+```@docs
+file_exists
+add_file!
+copy_file!
+delete_file!
+delete_files!
+delete_temporary_files!
+```
+
+## Internal functions
+```@autodocs
+Modules = [ECInfos]
+Public = false
+Order = [:function]
+```
+
+## Abstract types
+```@meta
+CurrentModule = ElemCo.AbstractEC
+```
+```@docs
+AbstractEC
+```
+
diff --git a/docs/src/ecmethod.md b/docs/src/ecmethod.md
new file mode 100644
index 0000000..30cc10e
--- /dev/null
+++ b/docs/src/ecmethod.md
@@ -0,0 +1,30 @@
+# ElemCo.jl methods
+
+```@meta
+CurrentModule = ElemCo.ECMethods
+```
+
+```@docs
+ECMethods
+```
+
+## Main structure
+
+```@docs
+ECMethod
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ECMethods]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ECMethods]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/elemco.md b/docs/src/elemco.md
new file mode 100644
index 0000000..5dc7c63
--- /dev/null
+++ b/docs/src/elemco.md
@@ -0,0 +1,45 @@
+# Calculations
+
+```@meta
+CurrentModule = ElemCo
+```
+
+```@docs
+ElemCo
+```
+
+The `ElemCo` module contains the main macros and functions for running electronic structure calculations. The methods are contained in various submodules and are described in the following sections.
+
+Various macros are defined and exported to simplify running calculations. The macros use several reserved variable names. The following table lists the reserved variable names and their meanings.
+
+----------------------
+| Variable | Meaning |
+|:--------:|:--------|
+| `EC::ECInfo` | A global information object containing options, molecular system description, integrals and orbital spaces information, see [`ElemCo.ECInfo`](@ref). |
+| `geometry::String` | Molecular coordinates, either in the `xyz` format or the file containing the xyz coordinates, see [`ElemCo.MSystem`](@ref). |
+| `basis::Dict` | Basis set information, see [`ElemCo.MSystem`](@ref) |
+| `fcidump::String` | File containing the integrals in the FCIDUMP format, see [`ElemCo.FciDump`](@ref). |
+
+
+## Macros
+
+```@autodocs
+Modules = [ElemCo]
+Private = false
+Order = [:macro]
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ElemCo]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/fockfactory.md b/docs/src/fockfactory.md
new file mode 100644
index 0000000..a9bd60d
--- /dev/null
+++ b/docs/src/fockfactory.md
@@ -0,0 +1,20 @@
+# Fock builders
+
+```@docs
+ElemCo.FockFactory
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo.FockFactory]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ElemCo.FockFactory]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/index.md b/docs/src/index.md
new file mode 100644
index 0000000..63b7120
--- /dev/null
+++ b/docs/src/index.md
@@ -0,0 +1,62 @@
+# ElemCo.jl Documentation
+
+
+ElemCo.jl is a Julia package for computing electronic structure properties of molecules and materials. It provides a set of tools for performing quantum chemical calculations, including Hartree-Fock and post-HF methods.
+
+## Installation
+
+You can install ElemCo.jl using the Julia package manager:
+
+```julia
+julia> using Pkg
+julia> Pkg.add("ElemCo")
+```
+
+## Usage
+
+### Computing density-fitted Hartree-Fock and Coupled Cluster methods
+
+To compute density-fitted Hartree-Fock (DF-HF) using ElemCo.jl, you can use the [`@dfhf`](@ref) macro. In order to run post-HF calculations, the integrals have to be transformed to the MO basis (using the [`@dfints`](@ref) macro), and
+the coupled cluster calculations can be performed using [`@cc`](@ref) macro. Here's an example of how you can use these macros:
+
+```julia
+using ElemCo
+
+# Define the molecule
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+# Compute DF-HF 
+@dfhf
+# Calculate MO integrals 
+@dfints
+# Run CCSD(T) calculation
+@cc ccsd(t)
+```
+
+This code defines a water molecule, computes DF-HF using the cc-pVDZ basis set, calculates integrals using density fitting (mp2fit basis) and computes CCSD(T) energy.
+
+### Setting options
+
+To set options ([`ElemCo.ECInfos.Options`](@ref)) for the DF-HF, CC, etc calculations, you can use the [`@opt`](@ref) macro. Here's an example of how you can use this macro:
+
+```julia
+# Set the maximum number of iterations to 10
+@opt scf maxit=10
+
+# Compute DF-HF using the new options
+@dfhf
+```
+
+This code sets the maximum number of iterations for the SCF procedure to 10 using the [`@opt`](@ref) macro, and then computes DF-HF using the new options using the [`@dfhf`](@ref) macro.
+
+## Documentation
+
+[Equations](./assets/equations.pdf) for the methods implemented in ElemCo.jl.
diff --git a/docs/src/mio.md b/docs/src/mio.md
new file mode 100644
index 0000000..818b3d8
--- /dev/null
+++ b/docs/src/mio.md
@@ -0,0 +1,24 @@
+# I/O routines
+
+```@meta
+CurrentModule = ElemCo.MIO
+```
+
+```@docs
+MIO
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [MIO]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [MIO]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/mnpy.md b/docs/src/mnpy.md
new file mode 100644
index 0000000..58f78e8
--- /dev/null
+++ b/docs/src/mnpy.md
@@ -0,0 +1,24 @@
+# Memory-maping of NPY files
+
+```@meta
+CurrentModule = ElemCo.MNPY
+```
+
+```@docs
+MNPY
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [MNPY]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [MNPY]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/msystem.md b/docs/src/msystem.md
new file mode 100644
index 0000000..ee1d0da
--- /dev/null
+++ b/docs/src/msystem.md
@@ -0,0 +1,74 @@
+# Molecular system
+
+```@meta
+CurrentModule = ElemCo.MSystem
+```
+
+```@docs
+MSystem
+```
+
+The molecular system is the core of the simulation. It contains all the
+information about the molecule, including the geometry and basis sets
+The molecular system is defined using the `MSys` function:
+
+```julia
+MSys(geometry, basis)
+```
+
+where `geometry` is a string containing the molecular geometry in the
+[XYZ format](https://en.wikipedia.org/wiki/XYZ_file_format), and `basis` is
+a dictionary containing the basis set information.
+
+## Geometry
+
+The geometry of the molecule is defined using the `geometry` argument of
+the `MSys` function. The geometry is defined in the
+[XYZ format](https://en.wikipedia.org/wiki/XYZ_file_format). Here's an
+example of how you can define the geometry of a water molecule:
+
+```julia
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+```
+
+The first line of the geometry string contains the units of the
+coordinates. The supported units are `bohr` and `angstrom`. The
+coordinates of the atoms are specified in the following lines. Each line
+contains the atomic symbol and the coordinates of the atom. The
+coordinates are separated by spaces or tabs.
+
+## Basis set
+
+The basis set is defined using the `basis` argument of the `MSys`
+function. The basis set is defined as a dictionary, where the keys are
+the names of the basis sets, and the values are the basis set
+definitions. Here's an example of how you can define the basis set for a
+water molecule:
+
+```julia
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+```
+
+The basis set dictionary contains three keys: `ao`, `jkfit`, and
+`mp2fit`. The `ao` key contains the basis set for the AO integrals, the
+`jkfit` key contains the basis set for the density fitting integrals in the Hartree-Fock calculations,
+and the `mp2fit` key contains the fitting basis set for the correlated calculations.
+
+## Exported functions and types
+```@autodocs
+Modules = [MSystem]
+Private = false
+Order = [:type, :function]
+```
+
+## Internal functions and types
+```@autodocs
+Modules = [MSystem]
+Public = false
+Order = [:type, :function]
+```
diff --git a/docs/src/options.md b/docs/src/options.md
new file mode 100644
index 0000000..a9b6af1
--- /dev/null
+++ b/docs/src/options.md
@@ -0,0 +1,16 @@
+# Options
+
+```@meta
+CurrentModule = ElemCo.ECInfos
+```
+
+```@docs
+Options
+```
+
+```@autodocs
+Modules = [ECInfos]
+Pages = ["options.jl"]
+Filter = t -> typeof(t) !== DataType || !(t <: ElemCo.ECInfos.Options)
+```
+
diff --git a/docs/src/orbtools.md b/docs/src/orbtools.md
new file mode 100644
index 0000000..8f0397c
--- /dev/null
+++ b/docs/src/orbtools.md
@@ -0,0 +1,20 @@
+# Orbital tools
+
+```@docs
+ElemCo.OrbTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo.OrbTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ElemCo.OrbTools]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/tensortools.md b/docs/src/tensortools.md
new file mode 100644
index 0000000..1648f55
--- /dev/null
+++ b/docs/src/tensortools.md
@@ -0,0 +1,50 @@
+# Tensor tools
+
+```@meta
+CurrentModule = ElemCo.TensorTools
+```
+
+```@docs
+TensorTools
+```
+
+## I/O functions
+
+```@docs
+save!
+load
+mmap
+newmmap
+closemmap
+```
+
+## Integral extraction
+
+```@docs
+ints1
+ints2
+```
+
+## Tensor manipulation
+
+```@docs
+sqrtinvchol
+invchol
+rotate_eigenvectors_to_real!
+```
+
+## Other exported functions
+
+```@autodocs
+Modules = [TensorTools]
+Private = false
+Order = [:function]
+Filter = t -> t ∉ [ElemCo.save!, ElemCo.load, ElemCo.mmap, ElemCo.newmmap, ElemCo.closemmap, ElemCo.ints1, ElemCo.ints2, ElemCo.sqrtinvchol, ElemCo.invchol, ElemCo.rotate_eigenvectors_to_real! ]
+```
+
+## Internal functions
+```@autodocs
+Modules = [TensorTools]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/utils.md b/docs/src/utils.md
new file mode 100644
index 0000000..f45f8df
--- /dev/null
+++ b/docs/src/utils.md
@@ -0,0 +1,24 @@
+# Utils
+
+```@meta
+CurrentModule = ElemCo.Utils
+```
+
+```@docs
+Utils
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [Utils]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [Utils]
+Public = false
+Order = [:function]
+```
diff --git a/e-co.sh b/e-co.sh
deleted file mode 100755
index cd06fec..0000000
--- a/e-co.sh
+++ /dev/null
@@ -1,30 +0,0 @@
-#!/usr/bin/env bash
-#
-# run julia script
-# options for julia can be provided by ,e.g., elco.sh @j "-p 10" [other options for the script]
-#
-
-MAIN="src/e-co.jl"
-JULIA="julia"
-JULIA_OPTIONS=
-
-if [ $# -gt 1 ]; then
-  if [[ $1 == "@j" ]]; then
-    shift
-    JULIA_OPTIONS=$1
-    shift
-  fi
-fi
-
-UNAME=$(uname -s)
-BASE=$PWD
-if [[ "$UNAME" -eq "Linux" ]]; then
-   BASE=$(dirname $(readlink -f $0))
-elif [[ "$UNAME" -eq "Darwin" ]]; then
-  # uses greadlink from coreutils
-  BASE=$(dirname $(greadlink -f $0))
-fi
-#echo $BASE
-
-$JULIA $JULIA_OPTIONS $BASE/$MAIN "$@"
-
diff --git a/examples/H2O.xyz b/examples/H2O.xyz
new file mode 100644
index 0000000..8fd3b34
--- /dev/null
+++ b/examples/H2O.xyz
@@ -0,0 +1,5 @@
+3
+
+  H          0.00000000        -0.76041309         0.52272875
+  H          0.00000000         0.76041309         0.52272875
+  O          0.00000000         0.00000000        -0.06586237
diff --git a/examples/bo-dcsd.jl b/examples/bo-dcsd.jl
new file mode 100644
index 0000000..880aebf
--- /dev/null
+++ b/examples/bo-dcsd.jl
@@ -0,0 +1,30 @@
+# example: calculate DCSD/BO-HF/DCSD for all FCIDUMPs in "./*/" folders
+using ElemCo
+
+# if non-empty list: calculate only specified folders
+calc_only = []
+# don't calculate the following folders
+dont_calc = []
+for dir in readdir()
+  if length(calc_only) > 0 && dir ∉ calc_only
+    continue
+  end
+  if !isdir(dir) || dir in dont_calc
+    continue
+  end
+  println(dir)
+  cd(dir)
+  if isfile("FCIDUMP")
+    output = "bo-dcsd.out"
+    redirect_stdio(stdout=output) do
+      fcidump="FCIDUMP"
+      @cc dcsd
+      EBOHF = @bohf
+      @transform_ints biorth
+      @cc dcsd
+    end
+  end
+  cd("..")
+end
+
+
diff --git a/examples/dcsd.jl b/examples/dcsd.jl
new file mode 100644
index 0000000..2148cf3
--- /dev/null
+++ b/examples/dcsd.jl
@@ -0,0 +1,26 @@
+# example: calculate DCSD for all FCIDUMPs in "./*/" folders
+using ElemCo
+
+# if non-empty list: calculate only specified folders
+calc_only = []
+# don't calculate the following folders
+dont_calc = []
+for dir in readdir()
+  if length(calc_only) > 0 && dir ∉ calc_only
+    continue
+  end
+  if !isdir(dir) || dir in dont_calc
+    continue
+  end
+  println(dir)
+  cd(dir)
+  if isfile("FCIDUMP")
+    output = "dcsd.out"
+    redirect_stdio(stdout=output) do
+      @cc dcsd fcidump="FCIDUMP"
+    end
+  end
+  cd("..")
+end
+
+
diff --git a/examples/dcsd4allxyz.jl b/examples/dcsd4allxyz.jl
new file mode 100644
index 0000000..89e34a0
--- /dev/null
+++ b/examples/dcsd4allxyz.jl
@@ -0,0 +1,31 @@
+# example: calculate DCSD for all xyz files in the current directory
+using ElemCo
+
+# if non-empty list: calculate only specified xyz files
+calc_only = []
+# don't calculate the following xyz files
+dont_calc = ["Li2.xyz"]
+for file in readdir()
+  if length(calc_only) > 0 && file ∉ calc_only
+    continue
+  end
+  if !isfile(file) || file in dont_calc
+    continue
+  end
+  mainname, extension = @mainname(file) 
+  if extension != "xyz"
+    continue
+  end
+  println(mainname)
+  output = mainname*".out"
+  redirect_stdio(stdout=output) do
+    geometry = file
+    basis = Dict("ao"=>"cc-pVDZ",
+            "jkfit"=>"cc-pvtz-jkfit",
+            "mp2fit"=>"cc-pvtz-rifit")
+    @dfhf
+    @cc dcsd
+  end
+end
+
+
diff --git a/examples/h2o.jl b/examples/h2o.jl
new file mode 100644
index 0000000..e00687b
--- /dev/null
+++ b/examples/h2o.jl
@@ -0,0 +1,20 @@
+using ElemCo
+
+function main()
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+#@opt scf thr=1.e-14 maxit=2
+#@run dfhf
+@dfhf
+#@dfints
+ccmethod="dcsd"
+@cc ccmethod
+end
+main()
diff --git a/examples/h2o/FCIDUMP b/examples/h2o/FCIDUMP
new file mode 100644
index 0000000..9328efe
--- /dev/null
+++ b/examples/h2o/FCIDUMP
@@ -0,0 +1,38511 @@
+ &FCI NORB= 23,NELEC=  8,MS2= 0,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+  ISYM=1,
+  OCC=  4,  0,  0,  0,  0,  0,  0,  0,
+  CLOSED=  4,  0,  0,  0,  0,  0,  0,  0,
+  FOCK=    -20.664247973873,     -1.203153630979,     -0.507859856914,     -0.448525304166,     -0.435153468620,
+      -0.007065811305,      0.029354977956,      0.601677895004,      0.645651244177,      1.143915277981,      1.198879778275,      1.217559235399,      1.300078510568,      1.453837797829,      1.463154931390,      1.505048297835,      1.531348087425,      1.769369948560,      2.055559800475,      2.956421081546,      2.964182607811,      2.964634056339,      3.025104669139,
+ /
+  0.7784836896442416E+00   1   1   1   1
+ -0.3162984313809230E-15   2   1   1   1
+  0.1533021403001917E+00   2   1   2   1
+  0.7582220506384288E+00   2   2   1   1
+ -0.4550550058551864E-15   2   2   2   1
+  0.7960606780014159E+00   2   2   2   2
+ -0.2014970788127141E-14   3   1   1   1
+ -0.2462411864738262E-15   3   1   2   1
+ -0.1954276359022666E-14   3   1   2   2
+  0.9177858879030409E-01   3   1   3   1
+ -0.9179006043414389E-15   3   2   1   1
+ -0.5909573510703392E-15   3   2   2   1
+ -0.1011313223716308E-14   3   2   2   2
+  0.1403184792450562E-15   3   2   3   1
+  0.2208353583146059E-01   3   2   3   2
+  0.5421275613435868E+00   3   3   1   1
+  0.4677079874460873E-16   3   3   2   1
+  0.5142222633761188E+00   3   3   2   2
+  0.1202813890155419E-14   3   3   3   1
+ -0.3603709166641596E-15   3   3   3   2
+  0.4632145547126490E+00   3   3   3   3
+ -0.4897573418381308E-01   4   1   1   1
+ -0.2880013497219470E-15   4   1   2   1
+ -0.4886700744241270E-01   4   1   2   2
+  0.3317116546719401E-15   4   1   3   1
+  0.2972847992643373E-15   4   1   3   2
+ -0.4487757919926133E-02   4   1   3   3
+  0.1001431440022718E+00   4   1   4   1
+ -0.1098868470955789E-14   4   2   1   1
+ -0.1555551679420485E-01   4   2   2   1
+ -0.1200108327535266E-14   4   2   2   2
+  0.2299376997185781E-15   4   2   3   1
+  0.1229704433373664E-15   4   2   3   2
+ -0.3915179474251989E-15   4   2   3   3
+  0.2326877097293783E-15   4   2   4   1
+  0.2526224246383512E-01   4   2   4   2
+  0.8990152325729253E-15   4   3   1   1
+  0.3207577941657228E-15   4   3   2   1
+  0.8581918886467504E-15   4   3   2   2
+  0.1854712264511292E-01   4   3   3   1
+  0.2082230626901625E-15   4   3   3   2
+  0.3433936398882570E-14   4   3   3   3
+ -0.1625307147982286E-14   4   3   4   1
+  0.1249107685986417E-15   4   3   4   2
+  0.5340445651879545E-01   4   3   4   3
+  0.5641159556833724E+00   4   4   1   1
+  0.8096240591628852E-16   4   4   2   1
+  0.5354490012207933E+00   4   4   2   2
+ -0.2597856825492517E-14   4   4   3   1
+ -0.3826625925730215E-15   4   4   3   2
+  0.4416634481105515E+00   4   4   3   3
+ -0.2744967048581849E-01   4   4   4   1
+ -0.5841211400341208E-15   4   4   4   2
+ -0.2606422022655153E-14   4   4   4   3
+  0.4813413387476281E+00   4   4   4   4
+  0.6337132738275593E-01   5   1   1   1
+  0.3951079149109634E-15   5   1   2   1
+  0.6295000322628953E-01   5   1   2   2
+  0.2291840762308484E-14   5   1   3   1
+ -0.5096484060378490E-16   5   1   3   2
+  0.3842594925274613E-01   5   1   3   3
+  0.6375889192326824E-01   5   1   4   1
+ -0.2051030856342291E-15   5   1   4   2
+ -0.3860843936220881E-15   5   1   4   3
+  0.2739137941885694E-01   5   1   4   4
+  0.6419468903282453E-01   5   1   5   1
+  0.1379192434233546E-14   5   2   1   1
+  0.1938738235495430E-01   5   2   2   1
+  0.1489664408009125E-14   5   2   2   2
+ -0.1087906552424648E-15   5   2   3   1
+  0.5741052997124699E-15   5   2   3   2
+  0.5617291813830436E-15   5   2   3   3
+ -0.3221581479847712E-15   5   2   4   1
+  0.1602361767511003E-01   5   2   4   2
+ -0.1656572794820791E-15   5   2   4   3
+  0.5845926683612249E-15   5   2   4   4
+  0.1603298712750048E-15   5   2   5   1
+  0.1809345907848943E-01   5   2   5   2
+  0.7803343772166699E-14   5   3   1   1
+ -0.2005079604795956E-15   5   3   2   1
+  0.7223151846903519E-14   5   3   2   2
+ -0.1235732456509733E-01   5   3   3   1
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diff --git a/files/coil.png b/files/coil.png
new file mode 100644
index 0000000..148d839
Binary files /dev/null and b/files/coil.png differ
diff --git a/e-coil.png b/files/e-coil.png
similarity index 100%
rename from e-coil.png
rename to files/e-coil.png
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
new file mode 100644
index 0000000..e2492f1
--- /dev/null
+++ b/src/ElemCo.jl
@@ -0,0 +1,730 @@
+"""
+           ╭─────────────╮
+    Electron Correlation methods
+           ╰─────────────╯
+"""
+module ElemCo
+
+include("abstractEC.jl")
+include("utils.jl")
+include("constants.jl")
+include("myio.jl")
+include("mnpy.jl")
+include("dump.jl")
+include("integrals.jl")
+include("msystem.jl")
+
+include("ecinfos.jl")
+include("ecmethods.jl")
+include("tensortools.jl")
+include("diis.jl")
+include("orbtools.jl")
+include("fockfactory.jl")
+include("dumptools.jl")
+include("dftools.jl")
+include("decomptools.jl")
+include("cctools.jl")
+include("dfcc.jl")
+include("cc.jl")
+
+include("bohf.jl")
+
+include("dfhf.jl")
+include("dfdump.jl")
+
+include("dfmcscf.jl")
+
+try
+  using MKL
+catch
+  println("MKL package not found, using OpenBLAS.")
+end
+using LinearAlgebra
+using Printf
+using Dates
+#BLAS.set_num_threads(1)
+using .Utils
+using .ECInfos
+using .ECMethods
+using .TensorTools
+using .FockFactory
+using .CCTools
+using .CoupledCluster
+using .DFCoupledCluster
+using .FciDump
+using .DumpTools
+using .MSystem
+using .BOHF
+using .DFHF
+using .DFMCSCF
+using .DfDump
+
+
+export ECdriver 
+export @mainname
+export @loadfile, @savefile, @copyfile
+export @ECinit, @tryECinit, @opt, @reset, @run, @method2string
+export @transform_ints, @write_ints, @dfints, @freeze_orbs
+export @dfhf, @dfuhf, @cc, @svdcc, @bohf, @bouhf
+
+function __init__()
+  draw_line(15)
+  println("   ElemCo.jl")
+  draw_line(15)
+  srcpath = @__DIR__
+  try
+    hash = read(`git -C $srcpath rev-parse HEAD`, String)
+    println("Git hash: ", hash[1:end-1])
+  catch
+    # get hash from .git/HEAD
+    try
+      head = read(joinpath(srcpath,"..",".git","HEAD"), String)
+      head = split(head)[2]
+      hash = read(joinpath(srcpath,"..",".git",head), String)
+      println("Git hash: ", hash[1:end-1])
+    catch
+      println("Git hash: unknown")
+    end
+  end
+  println("Website: elem.co.il")
+  println("Julia version: ",VERSION)
+  println("BLAS threads: ",BLAS.get_num_threads())
+  println("OpenMP threads: ",Base.Threads.nthreads())
+  println("Hostname: ", gethostname())
+  println("Scratch directory: ", tempdir())
+  println("Date: ", Dates.format(now(), "yyyy-mm-dd HH:MM:SS"))
+  println("""
+   ╭──────────────────────────────╮ 
+   │        ╭─────────────╮       ├─╮
+   │ Electron Correlation methods │ │
+   │        ╰─────────────╯       │ │
+   ╰─┬────────────────────────────╯ │
+     ╰──────────────────────────────╯""")
+
+end
+
+"""
+    @mainname(file)
+
+  Return the main name of a file, i.e. the part before the last dot
+  and the extension.
+
+  # Examples
+```julia
+julia> @mainname("~/test.xyz")
+("test", "xyz")
+```  
+"""
+macro mainname(file)
+  return quote
+    mainname($(esc(file)))
+  end
+end
+
+"""
+    @loadfile(filename)
+
+  Read file `filename` from `EC.scr` directory.
+
+  # Example
+```julia
+fock = @loadfile("f_mm")
+orbs = @loadfile("C_Am")
+```
+"""
+macro loadfile(filename)
+  return quote
+    load($(esc(:EC)), $(esc(filename)))
+  end
+end
+
+"""
+    @savefile(filename, arr, kwargs...)
+
+  Save array or tuple of arrays `arr` to file `filename` in `EC.scr` directory.
+
+  # Keyword arguments
+  - `description::String`: description of the file (default: "tmp").
+  - `overwrite::Bool`: overwrite existing file (default: `false`).
+"""
+macro savefile(filename, arr, kwargs...)
+  ekwa = [esc(a) for a in kwargs]
+  return quote
+    save!($(esc(:EC)), $(esc(filename)), $(esc(arr)); $(ekwa...))
+  end
+end
+
+"""
+    @copyfile(from_file, to_file, kwargs...)
+
+  Copy file `from_file` to `to_file` in `EC.scr` directory.
+
+  # Keyword arguments
+  - `overwrite::Bool`: overwrite existing file (default: `false`).
+"""
+macro copyfile(from_file, to_file, kwargs...)
+  ekwa = [esc(a) for a in kwargs]
+  return quote
+    copy_file!($(esc(:EC)), $(esc(from_file)), $(esc(to_file)); $(ekwa...))
+  end
+end
+
+""" 
+    @ECinit()
+
+  Initialize `EC::ECInfo` and add molecular system and/or fcidump 
+  if variables `geometry::String` and `basis::Dict{String,Any}`
+  and/or `fcidump::String` are defined.
+
+  If `EC` is already initialized, it will be overwritten.
+
+  # Examples
+```julia
+geometry="He 0.0 0.0 0.0"
+basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
+@ECinit
+# output
+Occupied orbitals:[1]
+
+```
+"""
+macro ECinit()
+  return quote
+    $(esc(:EC)) = ECInfo()
+    try
+      println("Geometry: ",$(esc(:geometry)))
+      println("Basis: ",$(esc(:basis)))
+      $(esc(:EC)).ms = MSys($(esc(:geometry)),$(esc(:basis)))
+    catch err
+      isa(err, UndefVarError) || rethrow(err)
+    end
+    try
+      println("FCIDump: ",$(esc(:fcidump)))
+      $(esc(:EC)).fd = read_fcidump($(esc(:fcidump)))
+    catch err
+      isa(err, UndefVarError) || rethrow(err)
+    end
+  end
+end
+
+""" 
+    @tryECinit()
+
+  If `EC::ECInfo` is not yet initialized, run [`@ECinit`](@ref) macro.
+"""
+macro tryECinit()
+  return quote
+    runECinit = [false]
+    try
+      $(esc(:EC)).ignore_error
+    catch
+      runECinit[1] = true
+    end
+    if runECinit[1]
+      $(esc(:@ECinit))
+    end
+  end
+end
+
+""" 
+    @opt(what, kwargs...)
+
+  Set options for `EC::ECInfo`. 
+    
+  The first argument `what` is the name of the option (e.g., `scf`, `cc`, `cholesky`), see [`ECInfos.Options`](@ref).
+  The keyword arguments are the options to be set (e.g., `thr=1.e-14`, `maxit=10`).
+  The current state of the options can be stored in a variable, e.g., `opt_cc = @opt cc`.
+  The state can then be restored by `@opt cc opt_cc`.
+  If `EC` is not already initialized, it will be done. 
+
+
+  # Examples
+```julia
+optscf = @opt scf thr=1.e-14 maxit=10
+@opt cc maxit=100
+...
+@opt scf optscf
+```
+"""
+macro opt(what, kwargs...)
+  strwhat="$what"
+  ekwa = [esc(a) for a in kwargs]
+  if length(kwargs) == 1 && (typeof(kwargs[1]) != Expr || kwargs[1].head != :(=)) 
+    # if only one argument is provided and it is not a keyword argument
+    # then set the option to the value of the argument
+    return quote
+      $(esc(:@tryECinit))
+      if hasproperty($(esc(:EC)).options, Symbol($(esc(strwhat))))
+        typeof($(ekwa[1])) == typeof($(esc(:EC)).options.$what) || error("Wrong type of argument in @opt")
+        $(esc(:EC)).options.$what = deepcopy($(ekwa[1]))
+      else
+        error("no such option: ",$(esc(strwhat)))
+      end
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      if hasproperty($(esc(:EC)).options, Symbol($(esc(strwhat))))
+        deepcopy(set_options!($(esc(:EC)).options.$what; $(ekwa...)))
+      else
+        error("no such option: ",$(esc(strwhat)))
+      end
+    end
+  end
+end
+
+""" 
+    @reset(opt)
+
+  Reset options for `opt` to default values.
+"""
+macro reset(opt)
+  stropt="$opt"
+  return quote
+    if hasproperty($(esc(:EC)).options, Symbol($(esc(stropt))))
+      $(esc(:EC)).options.$opt = typeof($(esc(:EC)).options.$opt)()
+    else
+      error("no such option: ",$(esc(stropt)))
+    end
+  end
+end
+
+""" general runner """
+macro run(method, kwargs...)
+  ekwa = [esc(a) for a in kwargs]
+  return quote
+    $(esc(:@tryECinit))
+    $method($(esc(:EC)); $(ekwa...))
+  end
+end
+
+"""
+    @method2string(method, strmethod="")
+
+  Return string representation of `method`.
+
+  If `method` is a String variable, return the value of the variable.
+  Otherwise, return the string representation of `method` (or `strmethod` if provided).
+
+  # Examples
+```julia
+julia> @method2string(CCSD)
+"CCSD"
+julia> CCSD = "UCCSD";
+julia> @method2string(CCSD)
+"UCCSD"
+```
+"""
+macro method2string(method, strmethod="")
+  if strmethod == ""
+    strmethod = replace("$method", " " => "")
+  end
+  varmethod = :($(esc(method)))
+  return quote
+    isvar = [false]
+    try @assert(typeof($(esc(method))) <: AbstractString)
+      isvar[1] = true
+    catch
+    end
+    if isvar[1]
+      $varmethod
+    else
+      $(esc(strmethod))
+    end
+  end
+end
+
+""" 
+    @dfhf()
+
+  Run DF-HF calculation. The orbitals are stored to [`WfOptions.orb`](@ref ECInfos.WfOptions).
+"""
+macro dfhf()
+  return quote
+    $(esc(:@tryECinit))
+    dfhf($(esc(:EC)))
+  end
+end
+
+""" 
+    @dfuhf()
+
+  Run DF-UHF calculation. The orbitals are stored to `WfOptions.orb`.
+"""
+macro dfuhf()
+  return quote
+    $(esc(:@tryECinit))
+    dfuhf($(esc(:EC)))
+  end
+end
+
+"""
+    @dfints()
+
+  Generate 2 and 4-idx MO integrals using density fitting.
+  The MO coefficients are read from [`WfOptions.orb`](@ref ECInfos.WfOptions).
+"""
+macro dfints()
+  return quote
+    $(esc(:@tryECinit))
+    dfdump($(esc(:EC)))
+  end
+end
+
+""" 
+    @cc(method, kwargs...)
+
+  Run coupled cluster calculation.
+
+  The type of the method is determined by the first argument (ccsd/ccsd(t)/dcsd etc).
+  The method can be specified as a string or as a variable, e.g., 
+  `@cc CCSD` or `@cc "CCSD"` or `ccmethod="CCSD";  @cc ccmethod`.
+  
+  # Keyword arguments
+  - `fcidump::String`: fcidump file (default: "", i.e., use integrals from `EC`).
+  - `occa::String`: occupied α orbitals (default: "-").
+  - `occb::String`: occupied β orbitals (default: "-").
+
+  # Examples
+```julia
+geometry="bohr
+O      0.000000000    0.000000000   -0.130186067
+H1     0.000000000    1.489124508    1.033245507
+H2     0.000000000   -1.489124508    1.033245507"
+basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
+@dfhf
+@dfints
+@cc ccsd
+```
+"""
+macro cc(method, kwargs...)
+  strmethod=replace("$method", " " => "")
+  ekwa = [esc(a) for a in kwargs]
+  if kwarg_provided_in_macro(kwargs, :fcidump)
+    return quote
+      $(esc(:@tryECinit))
+      strmethod = @method2string($(esc(method)), $(esc(strmethod)))
+      ECdriver($(esc(:EC)), strmethod; $(ekwa...))
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      if !fd_exists($(esc(:EC)).fd)
+        $(esc(:@dfints))
+      end
+      strmethod = @method2string($(esc(method)), $(esc(strmethod)))
+      ECdriver($(esc(:EC)), strmethod; fcidump="", $(ekwa...))
+    end
+  end
+end
+
+"""
+    @svdcc(method="dcsd")
+
+  Run coupled cluster calculation with SVD decomposition of the amplitudes.
+
+  The type of the method is determined by the first argument (dcsd/dcd)
+  
+  # Examples
+```julia
+geometry="bohr
+O      0.000000000    0.000000000   -0.130186067
+H1     0.000000000    1.489124508    1.033245507
+H2     0.000000000   -1.489124508    1.033245507"
+basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
+@dfhf
+@svdcc
+```
+"""
+macro svdcc(method="dcsd")
+  strmethod=replace("$method", " " => "")
+  return quote
+    strmethod = @method2string($(esc(method)), $(esc(strmethod)))
+    calc_svd_dc($(esc(:EC)), strmethod)
+  end
+end
+
+""" 
+    @bohf()
+
+  Run bi-orthogonal HF calculation using FCIDUMP integrals.
+
+  The orbitals are stored to [`WfOptions.orb`](@ref ECInfos.WfOptions).
+  For open-shell systems (or UHF FCIDUMPs), the BO-UHF energy is calculated.
+
+  # Examples
+```julia
+fcidump = "FCIDUMP"
+@bohf
+```
+"""
+macro bohf()
+  return quote
+    $(esc(:@tryECinit))
+    if !fd_exists($(esc(:EC)).fd)
+      error("No FCIDump found.")
+    end
+    if is_closed_shell($(esc(:EC)))
+      bohf($(esc(:EC)))
+    else
+      bouhf($(esc(:EC)))
+    end
+  end
+end
+
+""" 
+    @bouhf()
+
+  Run bi-orthogonal UHF calculation using FCIDUMP integrals.
+"""
+macro bouhf()
+  return quote
+    $(esc(:@tryECinit))
+    if !fd_exists($(esc(:EC)).fd)
+      error("No FCIDump found.")
+    end
+    bouhf($(esc(:EC)))
+  end
+end
+
+"""
+    @transform_ints(type="")
+
+  Rotate FCIDump integrals using [`WfOptions.orb`](@ref ECInfos.WfOptions) as transformation 
+  matrices.
+
+  The orbitals are read from [`WfOptions.orb`](@ref ECInfos.WfOptions).
+  If type is one of [bo, BO, bi-orthogonal, Bi-orthogonal, biorth, biorthogonal, Biorthogonal], 
+  the bi-orthogonal orbitals are used and the left transformation matrix is
+  read from [`WfOptions.orb`](@ref ECInfos.WfOptions)*[`WfOptions.left`](@ref ECInfos.WfOptions).
+"""
+macro transform_ints(type="")
+  strtype=replace("$type", " " => "")
+  return quote
+    $(esc(:@tryECinit))
+    if !fd_exists($(esc(:EC)).fd)
+      error("No FCIDump found.")
+    end
+    CMOr = load($(esc(:EC)), $(esc(:EC)).options.wf.orb)
+    strtype = @method2string($(esc(type)), $(esc(strtype)))
+    if strtype ∈ ["bo", "BO", "bi-orthogonal", "Bi-orthogonal", "biorth", "biorthogonal", "Biorthogonal"]
+      CMOl = load($(esc(:EC)), $(esc(:EC)).options.wf.orb*$(esc(:EC)).options.wf.left)
+    elseif strtype == ""
+      CMOl = CMOr
+    else
+      error("Unknown type in @transform_ints: ", strtype)
+    end
+    transform_fcidump($(esc(:EC)).fd, CMOl, CMOr)
+  end
+end
+
+"""
+    @write_ints(file="FCIDUMP", tol=-1.0)
+
+  Write FCIDump integrals to file `file`.
+
+If `tol` is negative, all integrals are written, otherwise only integrals with absolute value larger than `tol` are written.
+"""
+macro write_ints(file="FCIDUMP", tol=-1.0)
+  return quote
+    $(esc(:@tryECinit))
+    if !fd_exists($(esc(:EC)).fd)
+      error("No FCIDump found.")
+    end
+    write_fcidump($(esc(:EC)).fd, $file, $tol)
+  end
+end
+
+"""
+    @freeze_orbs(freeze_orbs)
+
+  Freeze orbitals in the integrals according to an array or range 
+  `freeze_orbs`.
+
+  # Examples
+```julia
+fcidump = "FCIDUMP"
+@freeze_orbs 1:5
+...
+@ECinit
+@freeze_orbs [1,2,20,21]
+```
+"""
+macro freeze_orbs(freeze_orbs)
+  return quote
+    $(esc(:@tryECinit))
+    freeze_orbs_in_dump($(esc(:EC)), $(esc(freeze_orbs)))
+  end
+end
+
+function run_mcscf()
+  geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+  basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+  @opt wf ms2=2 charge=-2
+  E,cMO =  dfmcscf(EC,direct=false)
+end
+
+""" 
+    ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
+
+  Run electronic structure calculation for `EC::ECInfo` using methods `methods::String`.
+
+  The integrals are read from `fcidump::String` (default: "FCIDUMP").
+  If `fcidump::String` is empty, the integrals from `EC.fd` are used.
+  The occupied α orbitals are given by `occa::String` (default: "-").
+  The occupied β orbitals are given by `occb::String` (default: "-").
+  If `occb::String` is empty, the occupied β orbitals are the same as the occupied α orbitals (closed-shell case).
+"""
+function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
+  t1 = time_ns()
+  method_names = split(methods)
+  if occa != "-"
+    EC.options.wf.occa = occa
+  end
+  if occb != "-"
+    EC.options.wf.occb = occb
+  end
+  if fcidump != ""
+    # read fcidump intergrals
+    EC.fd = read_fcidump(fcidump)
+    t1 = print_time(EC,t1,"read fcidump",1)
+  end
+  setup_space_fd!(EC)
+
+  closed_shell = is_closed_shell(EC)
+
+  calc_fock_matrix(EC, closed_shell)
+  EHF = calc_HF_energy(EC, closed_shell)
+  hfname = closed_shell ? "HF" : "UHF"
+  println("$hfname energy: ",EHF)
+  flush(stdout)
+
+  for mname in method_names
+    println()
+    println("Next method: ",mname)
+    ecmethod = ECMethod(mname)
+    if is_unrestricted(ecmethod)
+      closed_shell_method = false
+    elseif has_prefix(ecmethod, "R")
+      closed_shell_method = false
+      @assert !EC.fd.uhf "For restricted methods, the FCIDUMP must not be UHF!"
+    else
+      closed_shell_method = closed_shell
+      if !closed_shell_method
+        set_unrestricted!(ecmethod)
+      end
+    end
+    # at the moment we always calculate MP2 first
+    # calculate MP2
+    if EC.options.cc.nomp2 != 1
+      if closed_shell_method
+        EMp2 = calc_MP2(EC)
+        method0 = "MP2"
+      else
+        EMp2 = calc_UMP2(EC)
+        method0 = "UMP2"
+      end
+      println("$method0 correlation energy: ",EMp2)
+      println("$method0 total energy: ",EMp2+EHF)
+      t1 = print_time(EC,t1,"MP2",1)
+      flush(stdout)
+      if !closed_shell_method && has_prefix(ecmethod, "R")
+        spin_project_amplitudes(EC)
+        EMp2 = calc_UMP2_energy(EC)
+        method0 = "RMP2"
+        println("$method0 correlation energy: ",EMp2)
+        println("$method0 total energy: ",EMp2+EHF)
+        flush(stdout)
+      end
+      if ecmethod.theory == "MP"
+        continue
+      end
+    else
+      EMp2 = 0.0
+    end
+
+    if ecmethod.exclevel[4] != :none
+      error("no quadruples implemented yet...")
+    end
+
+    ecmethod_save = ecmethod
+    if ecmethod.exclevel[3] in [:full, :pertiter]
+      ecmethod = ECMethod("CCSD")
+      if is_unrestricted(ecmethod_save)
+        set_unrestricted!(ecmethod)
+      elseif has_prefix(ecmethod_save, "R")
+        set_prefix!(ecmethod, "R")
+      end
+    end
+    ECC = calc_cc(EC, ecmethod)
+
+    main_name = method_name(ecmethod)
+    ecmethod = ecmethod_save # restore
+
+    if closed_shell_method
+      if has_prefix(ecmethod, "Λ")
+        calc_lm_cc(EC, ecmethod)
+      end
+      if ecmethod.exclevel[3] != :none
+        do_full_t3 = (ecmethod.exclevel[3] ∈ [:full, :pertiter])
+        save_pert_t3 = do_full_t3 && EC.options.cc.calc_t3_for_decomposition
+        if has_prefix(ecmethod, "Λ")
+          @assert !save_pert_t3 "Saving perturbative triples not implemented for ΛCCSD(T)"
+          ET3, ET3b = calc_ΛpertT(EC)
+        else
+          ET3, ET3b = calc_pertT(EC; save_t3 = save_pert_t3)
+        end
+        println()
+        println("$main_name[T] total energy: ",ECC+ET3b+EHF)
+        println("$main_name(T) correlation energy: ",ECC+ET3)
+        println("$main_name(T) total energy: ",ECC+ET3+EHF)
+        if do_full_t3
+          cc3 = (ecmethod.exclevel[3] == :pertiter)
+          ECC = CoupledCluster.calc_ccsdt(EC, EC.options.cc.calc_t3_for_decomposition, cc3)
+          main_name = method_name(ecmethod)
+          println("$main_name correlation energy: ",ECC)
+          println("$main_name total energy: ",ECC+EHF)
+        end 
+      end
+    end
+    println()
+    flush(stdout)
+
+    if has_prefix(ecmethod, "2D")
+      W = load(EC,"2d_ccsd_W")[1]
+      @printf "%26s %16.12f \n" "$main_name singlet energy:" EHF+ECC+W
+      @printf "%26s %16.12f \n" "$main_name triplet energy:" EHF+ECC-W
+      t1 = print_time(EC, t1,"CC",1)
+      delete_temporary_files!(EC)
+      draw_endline()
+      return EHF, EMp2, ECC, W
+    else
+      println("$main_name correlation energy: ",ECC)
+      println("$main_name total energy: ",ECC+EHF)
+      t1 = print_time(EC, t1,"CC",1)
+
+      if EC.options.cc.properties
+        calc_lm_cc(EC, ecmethod)
+      end
+
+      delete_temporary_files!(EC)
+      draw_endline()
+      if length(method_names) == 1
+        if ecmethod.exclevel[3] != :none
+          return EHF, EMp2, ECC, ET3
+        else
+          return EHF, EMp2, ECC
+        end
+      end
+    end
+  end
+end
+
+end #module
diff --git a/src/abstractEC.jl b/src/abstractEC.jl
new file mode 100644
index 0000000..ae82906
--- /dev/null
+++ b/src/abstractEC.jl
@@ -0,0 +1,9 @@
+"""
+    Abstract types to resolve circular dependencies
+"""
+module AbstractEC
+export AbstractECInfo
+
+abstract type AbstractECInfo end
+
+end #module
\ No newline at end of file
diff --git a/src/bohf.jl b/src/bohf.jl
new file mode 100644
index 0000000..9da174f
--- /dev/null
+++ b/src/bohf.jl
@@ -0,0 +1,328 @@
+""" bi-orthogonal Hartree-Fock method
+    (using a similarity-transformed FciDump)
+"""
+module BOHF
+using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.Utils
+using ..ElemCo.Constants
+using ..ElemCo.ECInfos
+using ..ElemCo.TensorTools
+using ..ElemCo.FciDump
+using ..ElemCo.OrbTools
+using ..ElemCo.FockFactory
+using ..ElemCo.DIIS
+
+export bohf, bouhf
+export guess_boorb
+
+"""
+    left_from_right(cMOr)
+
+  Calculate left BO-MO coefficients from right BO-MO coefficients.
+"""
+function left_from_right(cMOr)
+  if is_unrestricted_MO(cMOr)
+    cMOl = Any[0.0, 0.0]
+    for ispin = 1:2
+      cMOl[ispin] = (inv(cMOr[ispin]))'
+    end
+  else
+    cMOl = (inv(cMOr))'
+  end
+  return cMOl
+end
+
+"""
+    guess_boorb(EC::ECInfo, guess::Symbol, uhf=false)
+
+  Calculate starting guess for BO-MO coefficients (left and right).
+  Type of initial guess for MO coefficients is given by `guess`.
+  `uhf` indicates whether the calculation is restricted or unrestricted.
+
+  See [`ScfOptions.guess`](@ref ECInfos.ScfOptions) for possible values.
+  (Note: `:SAD`` is not possible here and will be replaced by identity matrix!)
+"""
+function guess_boorb(EC::ECInfo, guess::Symbol, uhf=false)
+  if EC.fd.uhf
+    @assert uhf
+  end
+  if guess == :HCORE || guess == :hcore
+    cMOr = guess_bo_hcore(EC, uhf)
+  elseif guess == :I || guess == :i || guess == :IDENTITY || guess == :identity
+    cMOr = guess_bo_identity(EC, uhf)
+  elseif guess == :SAD || guess == :sad
+    println("Warning: SAD guess not possible for BO-HF, using identity matrix instead!")
+    cMOr = guess_bo_identity(EC, uhf)
+  elseif guess == :GWH || guess == :gwh
+    cMOr = guess_bo_gwh(EC, uhf)
+  elseif guess == :ORB || guess == :orb
+    cMOr = load(EC,EC.options.wf.orb)
+  else
+    error("Unknown guess for MO coefficients: ", guess)
+  end
+  cMOl = left_from_right(cMOr)
+  cMOl, cMOr = heatup(EC, cMOl, cMOr, EC.options.scf.temperature_guess) 
+  return cMOl, cMOr
+end
+
+"""
+    guess_bo_hcore(EC::ECInfo, uhf)
+
+  Guess BO-MO coefficients (right) from core Hamiltonian.
+"""
+function guess_bo_hcore(EC::ECInfo, uhf)
+  if uhf
+    spins = [:α, :β]
+    if !EC.fd.uhf
+      spins = [:α, :α]
+    end
+    CMOr_final = Any[0.0, 0.0]
+  else
+    spins = [:α]
+  end
+  isp = 1
+  for spin in spins
+    hsmall = integ1(EC.fd, spin)
+    ϵ,cMOr = eigen(hsmall)
+    rotate_eigenvectors_to_real!(cMOr,ϵ)
+    if uhf
+      CMOr_final[isp] = real.(cMOr)
+    else
+      CMOr_final = real.(cMOr)
+    end
+    isp += 1
+  end
+  return CMOr_final
+end
+
+"""
+    guess_bo_identity(EC::ECInfo, uhf)
+
+  Guess BO-MO coefficients (right) from identity matrix.
+"""
+function guess_bo_identity(EC::ECInfo, uhf)
+  norb = length(EC.space[':'])
+  if uhf
+    return Any[Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)]
+  else
+    return Matrix{Float64}(I, norb, norb)
+  end
+end
+
+function guess_bo_gwh(EC::ECInfo, uhf)
+  error("not implemented yet")
+end
+
+"""
+    heatup(EC::ECInfo, cMOl, cMOr, temperature)
+
+  Heat up BO-MO coefficients to `temperature` according to Fermi-Dirac.
+  
+  Returns new BO-MO coefficients `cMOl, cMOr`
+"""
+function heatup(EC::ECInfo, cMOl, cMOr, temperature)
+  if temperature < 1.e-10
+    return cMOl, cMOr
+  end
+  println("Heating up starting guess to ", temperature, " K")
+  if is_unrestricted_MO(cMOr)
+    return unrestricted_heatup(EC, cMOl, cMOr, temperature)
+  else
+    return closed_shell_heatup(EC, cMOl, cMOr, temperature)
+  end
+end
+
+"""
+    closed_shell_heatup(EC::ECInfo, cMOl, cMOr, temperature)
+
+  Heat up closed-shell BO-MO coefficients to `temperature` according to Fermi-Dirac.
+"""
+function closed_shell_heatup(EC::ECInfo, cMOl, cMOr, temperature)
+  fock = gen_fock(EC, cMOl, cMOr)
+  ϵ,cMOr = eigen(fock)
+  rotate_eigenvectors_to_real!(cMOr, ϵ)
+  cMOr = real.(cMOr)
+  nocc = n_occ_orbs(EC)
+  nelec = 2*nocc
+  den4temp = density4temperature(EC, ϵ, cMOr, nocc, nelec, temperature)
+  fock = gen_fock(EC, den4temp)
+  ϵ,cMOr = eigen(fock)
+  rotate_eigenvectors_to_real!(cMOr, ϵ)
+  cMOr = real.(cMOr)
+  cMOl = left_from_right(cMOr)
+  return cMOl, cMOr
+end
+
+function unrestricted_heatup(EC::ECInfo, cMOl, cMOr, temperature)
+  SP = EC.space
+  fock = gen_ufock(EC, cMOl, cMOr)
+  ϵ = Any[0.0, 0.0]
+  den4temp = Any[0.0, 0.0]
+  cMOr_out = Any[0.0, 0.0]
+  cMOl_out = Any[0.0, 0.0]
+  for (ispin, sp) = enumerate(['o', 'O'])
+    ϵ[ispin],cMOr_out[ispin] = eigen(fock[ispin])
+    rotate_eigenvectors_to_real!(cMOr_out[ispin], ϵ[ispin])
+    cMOr_out[ispin] = real.(cMOr_out[ispin])
+    nocc = length(SP[sp])
+    nelec = nocc
+    den4temp[ispin] = density4temperature(EC, ϵ[ispin], cMOr_out[ispin], nocc, nelec, temperature)
+  end
+  fock = gen_ufock(EC, den4temp)
+  for (ispin, sp) = enumerate(['o', 'O'])
+    ϵ[ispin],cMOr_out[ispin] = eigen(fock[ispin])
+    rotate_eigenvectors_to_real!(cMOr_out[ispin], ϵ[ispin])
+    cMOr_out[ispin] = real.(cMOr_out[ispin])
+    cMOl_out[ispin] = left_from_right(cMOr_out[ispin])
+  end
+  return cMOl_out, cMOr_out
+end
+
+"""
+    density4temperature(EC::ECInfo, ϵ, cMOr, nocc, nelec, temperature)
+
+  Calculate density matrix for `temperature` according to Fermi-Dirac.
+"""
+function density4temperature(EC::ECInfo, ϵ, cMOr, nocc, nelec, temperature)
+  cMOl = (inv(cMOr))'
+  fermi = (ϵ[nocc] + ϵ[nocc+1])/2
+  function occfun(eps) 
+    if eps < fermi
+      return 1/(1+exp((eps-fermi)*Constants.HARTREE2K/temperature))
+    else
+      ex = exp(-(eps-fermi)*Constants.HARTREE2K/temperature)
+      return ex/(1+ex) 
+    end
+  end
+  occupation = occfun.(ϵ)
+  occupation .*= nelec / sum(occupation)
+  println("occupation: ", occupation[occupation .> 0.0])
+  return gen_frac_density_matrix(EC, cMOl, cMOr, occupation)
+end
+
+
+""" 
+    bohf(EC::ECInfo)
+
+  Perform BO-HF using integrals from fcidump EC.fd.
+"""
+function bohf(EC::ECInfo)
+  print_info("Bi-orthogonal Hartree-Fock")
+  setup_space_fd!(EC)
+  flush(stdout)
+  SP = EC.space
+  norb = length(SP[':'])
+  diis = Diis(EC)
+  thren = sqrt(EC.options.scf.thr)*0.1
+  Enuc = EC.fd.int0
+  cMOl, cMOr = guess_boorb(EC, EC.options.scf.guess, false)
+  ϵ = zeros(norb)
+  hsmall = integ1(EC.fd,:α)
+  EHF = 0.0
+  previousEHF = 0.0
+  println("Iter     Energy      DE          Res         Time")
+  flush(stdout)
+  t0 = time_ns()
+  for it=1:EC.options.scf.maxit
+    fock = gen_fock(EC, cMOl, cMOr)
+    den = gen_density_matrix(EC, cMOl, cMOr, SP['o'])
+    fhsmall = fock + hsmall
+    @tensoropt efhsmall = den[p,q]*fhsmall[p,q]
+    EHF = efhsmall + Enuc
+    ΔE = EHF - previousEHF 
+    previousEHF = EHF
+    Δfock = den'*fock - fock*den'
+    var = sum(abs2,Δfock)
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
+    flush(stdout)
+    if abs(ΔE) < thren && var < EC.options.scf.thr
+      break
+    end
+    fock, = perform(diis,[fock],[Δfock])
+    ϵ,cMOr = eigen(fock)
+    cMOl = (inv(cMOr))'
+    # display(ϵ)
+  end
+  # check MOs to be real
+  rotate_eigenvectors_to_real!(cMOr,ϵ)
+  cMOr = real.(cMOr)
+  cMOl = (inv(cMOr))'
+  println("BO-HF energy: ", EHF)
+  flush(stdout)
+  delete_temporary_files!(EC)
+  save!(EC, EC.options.wf.orb, cMOr, description="BOHF right orbitals")
+  save!(EC, EC.options.wf.orb*EC.options.wf.left, cMOl, description="BOHF left orbitals")
+  return EHF
+end
+
+""" 
+    bouhf(EC::ECInfo)
+
+  Perform BO-UHF using integrals from fcidump EC.fd.
+"""
+function bouhf(EC::ECInfo)
+  print_info("Bi-orthogonal unrestricted Hartree-Fock")
+  setup_space_fd!(EC)
+  flush(stdout)
+  SP = EC.space
+  norb = length(SP[':'])
+  diis = Diis(EC)
+  thren = sqrt(EC.options.scf.thr)*0.1
+  Enuc = EC.fd.int0
+  # 1: alpha, 2: beta (cMOs can become complex(?))
+  cMOl, cMOr = guess_boorb(EC, EC.options.scf.guess, true)
+  ϵ = Any[zeros(norb), zeros(norb)]
+  hsmall = [integ1(EC.fd,:α), integ1(EC.fd,:β)]
+  EHF = 0.0
+  previousEHF = 0.0
+  println("Iter     Energy      DE          Res         Time")
+  flush(stdout)
+  t0 = time_ns()
+  for it=1:EC.options.scf.maxit
+    fock = gen_ufock(EC, cMOl, cMOr)
+    efhsmall = Any[0.0, 0.0]
+    Δfock = Any[zeros(norb,norb), zeros(norb,norb)]
+    var = 0.0
+    for (ispin, sp) = enumerate(['o', 'O'])
+      den = gen_density_matrix(EC, cMOl[ispin], cMOr[ispin], SP[sp])
+      fhsmall = fock[ispin] + hsmall[ispin]
+      @tensoropt efh = 0.5 * (den[p,q] * fhsmall[p,q])
+      efhsmall[ispin] = efh
+      Δfock[ispin] = den'*fock[ispin] - fock[ispin]*den'
+      var += sum(abs2,Δfock[ispin])
+    end
+    EHF = efhsmall[1] + efhsmall[2] + Enuc
+    ΔE = EHF - previousEHF 
+    previousEHF = EHF
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
+    flush(stdout)
+    if abs(ΔE) < thren && var < EC.options.scf.thr
+      break
+    end
+    fock = perform(diis, fock, Δfock)
+    for ispin = 1:2
+      ϵ[ispin],cMOr[ispin] = eigen(fock[ispin])
+      cMOl[ispin] = (inv(cMOr[ispin]))'
+    end
+    # display(ϵ)
+  end
+  # check MOs to be real
+  for ispin = 1:2
+    rotate_eigenvectors_to_real!(cMOr[ispin],ϵ[ispin])
+    cMOr[ispin] = real.(cMOr[ispin])
+    cMOl[ispin] = (inv(cMOr[ispin]))'
+  end
+  println("BO-UHF energy: ", EHF)
+  flush(stdout)
+  delete_temporary_files!(EC)
+  save!(EC, EC.options.wf.orb, cMOr..., description="BOHF right orbitals")
+  save!(EC, EC.options.wf.orb*EC.options.wf.left, cMOl..., description="BOHF left orbitals")
+  return EHF
+end
+
+
+
+
+end # module BOHF
diff --git a/src/cc.jl b/src/cc.jl
index e48d672..9861298 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1,4 +1,53 @@
-""" coupled-cluster methods """
+@doc raw""" Coupled-cluster methods 
+
+The following coupled-cluster methods are implemented in `ElemCo.jl`:
+* `ccsd` - closed-shell implementation, for open-shell systems defaults to `uccsd`, 
+* `uccsd` - unrestricted implementation,
+* `rccsd` - restricted implementation (for high-spin RHF reference only),
+* `ccsd(t)` - closed-shell implementation,
+* `dcsd` - closed-shell implementation, for open-shell systems defaults to `udcsd`,
+* `udcsd` - unrestricted implementation,
+* `rdcsd` - restricted implementation (for high-spin RHF reference only),
+* `λccsd` - calculation of Lagrange multipliers, closed-shell implementation,
+* `λccsd(t)` - closed-shell implementation,
+* `λdcsd` - calculation of Lagrange multipliers, closed-shell implementation.
+
+The most efficient version of closed-shell CCSD/DCSD in `ElemCo.jl` combines the dressed factorization from [^Kats2013] with 
+the `cckext` type of factorization from [^Hampel1992] and is given by
+```math
+\begin{align*}
+\mathcal{L} &= v_{kl}^{cd} \tilde T^{kl}_{cd} + \left(\hat f_k^c + f_k^c\right) T^k_c
++ Λ_{ij}^{ab} \left(\hat v_{kl}^{ij} \red{+ v_{kl}^{cd} T^{ij}_{cd}}\right) T^{kl}_{ab}
++ Λ_{ij}^{ab} R^{ij}_{pq} δ_a^p δ_b^q 
+\red{+Λ_{ij}^{ab} v_{kl}^{cd}T^{kj}_{ad}T^{il}_{cb}}\\
+&+ Λ_{ij}^{ab} \mathcal{P}(ai;bj)\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2}v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
+- \left(\hat f_k^i + \red{2\times}\frac{1}{2}v_{kl}^{cd}\tilde T^{il}_{cd}\right)T^{kj}_{ab} \right.\\
+&+ \left(\hat v_{al}^{id}
++ \frac{1}{2} v_{kl}^{cd}\tilde T^{ik}_{ac}\right)\tilde T^{lj}_{db}
+- \hat v_{ka}^{ic} T^{kj}_{cb} -\hat v_{kb}^{ic} T^{kj}_{ac}
+\red{-v_{kl}^{cd}T^{ki}_{da}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)}\\
+&\left.- R^{ij}_{pq} \left(δ_k^p δ_b^q - \frac{1}{2} δ_k^p δ_l^q T^l_b\right) T^k_a \right\}
++Λ_i^a R^{ij}_{pq}\left( 2δ_a^p δ_j^q - δ_j^p δ_a^q \right)
+-Λ_i^a T^k_a R^{ij}_{pq}\left( 2δ_k^p δ_j^q - δ_j^p δ_k^q \right)\\
+&+Λ_i^a \hat h_a^i + Λ_i^a \hat f_j^b \tilde T^{ij}_{ab} 
+- Λ_i^a \hat v_{jk}^{ic} \tilde T^{kj}_{ca},
+\end{align*}
+```
+where
+```math
+R^{ij}_{pq} = v_{pq}^{rs} \left(\left(T^{ij}_{ab}+T^i_a T^j_b\right)δ_r^a δ_s^b 
++δ_r^i T^j_b δ_s^b + T^i_a δ_r^a δ_s^j + δ_r^i δ_s^j \right). 
+```
+The DCSD Lagrangian is obtained by removing terms in red.
+Integrals with hats are dressed integrals, i.e. they are obtained by dressing the integrals with the singles amplitudes, e.g.,
+``\hat v_{kl}^{id} = v_{kl}^{id} + v_{kl}^{cd} T^i_c``.
+
+[^Kats2013]: D. Kats, and F.R. Manby, Sparse tensor framework for implementation of general local correlation methods, J. Chem. Phys. 138 (2013) 144101. doi:10.1063/1.4798940.
+
+[^Hampel1992]: C. Hampel, K.A. Peterson, and H.-J. Werner, A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods, Chem. Phys. Lett. 190 (1992) 1. doi:10.1016/0009-2614(92)86093-W.
+
+
+"""
 module CoupledCluster
 
 try
@@ -10,167 +59,197 @@ using LinearAlgebra
 #BLAS.set_num_threads(1)
 using TensorOperations
 using Printf
-using ..Utils
-using ..ECInfos
-using ..TensorTools
-using ..FciDump
-using ..DIIS
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.ECMethods
+using ..ElemCo.TensorTools
+using ..ElemCo.FciDump
+using ..ElemCo.DIIS
+using ..ElemCo.DecompTools
+using ..ElemCo.DFCoupledCluster
+using ..ElemCo.OrbTools
+using ..ElemCo.CCTools
 
-export calc_MP2, calc_UMP2, calc_cc!
+export calc_MP2, calc_UMP2, calc_UMP2_energy 
+export calc_cc, calc_pertT, calc_ΛpertT
+export calc_lm_cc
 
-function update_singles(R1, ϵo, ϵv, shift)
-  ΔT1 = deepcopy(R1)
-  for I ∈ CartesianIndices(ΔT1)
-    a,i = Tuple(I)
-    ΔT1[I] /= -(ϵv[a] - ϵo[i] + shift)
-  end
-  return ΔT1
-end
+include("cc_lagrange.jl")
 
-function update_singles(EC::ECInfo, R1; spincase::SpinCase=SCα, use_shift=true)
-  shift = use_shift ? EC.shifts : 0.0
-  if spincase == SCα
-    return update_singles(R1, EC.ϵo, EC.ϵv, shift)
-  else
-    return update_singles(R1, EC.ϵob, EC.ϵvb, shift)
-  end
-end
+include("cc_tests.jl")
 
-function update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift, antisymmetrize=false)
-  ΔT2 = deepcopy(R2)
-  if antisymmetrize
-    ΔT2 -= permutedims(R2,(1,2,4,3))
-  end
-  for I ∈ CartesianIndices(ΔT2)
-    a,b,i,j = Tuple(I)
-    ΔT2[I] /= -(ϵv1[a] + ϵv2[b] - ϵo1[i] - ϵo2[j] + shift)
-  end
-  return ΔT2
-end
 
-function update_doubles(EC::ECInfo, R2; spincase::SpinCase=SCα, antisymmetrize=false, use_shift=true)
-  shift = use_shift ? EC.shiftp : 0.0
-  if spincase == SCα
-    return update_doubles(R2, EC.ϵo, EC.ϵv, EC.ϵo, EC.ϵv, shift, antisymmetrize)
-  elseif spincase == SCβ
-    return update_doubles(R2, EC.ϵob, EC.ϵvb, EC.ϵob, EC.ϵvb, shift, antisymmetrize)
-  else
-    return update_doubles(R2, EC.ϵo, EC.ϵv, EC.ϵob, EC.ϵvb, shift, antisymmetrize)
-  end
-end
+"""
+    calc_singles_energy(EC::ECInfo, T1; fock_only=false)
 
+  Calculate coupled-cluster closed-shell singles energy.
+"""
 function calc_singles_energy(EC::ECInfo, T1; fock_only=false)
   SP = EC.space
   ET1 = 0.0
-  if !fock_only
-    @tensoropt ET1 += scalar((2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*ints2(EC,"oovv")[i,j,a,b])
+  if length(T1) > 0
+    if !fock_only
+      @tensoropt ET1 += (2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*ints2(EC,"oovv")[i,j,a,b]
+    end
+    @tensoropt ET1 += 2.0*(T1[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a])
   end
-  @tensoropt ET1 += scalar(2.0*T1[a,i] * EC.fock[SP['o'],SP['v']][i,a])
   return ET1
 end
 
+"""
+    calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
+
+  Calculate energy for α (T1a) and β (T1b) singles amplitudes.
+"""
 function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
   SP = EC.space
   ET1 = 0.0
   if !fock_only
-    @tensoropt begin
-      ET1 += 0.5*scalar((T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b])
-      ET1 += 0.5*scalar((T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b])
-      ET1 += scalar(T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b])
+    if length(T1a) > 0
+      @tensoropt ET1 += 0.5*((T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b])
+    end
+    if length(T1b) > 0
+      @tensoropt ET1 += 0.5*((T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b])
+      if length(T1a) > 0
+        @tensoropt ET1 += T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b]
+      end
     end
   end
-  @tensoropt begin
-    ET1 += scalar(T1a[a,i] * EC.fock[SP['o'],SP['v']][i,a])
-    ET1 += scalar(T1b[a,i] * EC.fockb[SP['O'],SP['V']][i,a])
+  if length(T1a) > 0
+    @tensoropt ET1 += T1a[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a]
+  end
+  if length(T1b) > 0
+    @tensoropt ET1 += T1b[a,i] * load(EC,"f_MM")[SP['O'],SP['V']][i,a]
   end
   return ET1
 end
 
+"""
+    calc_doubles_energy(EC::ECInfo, T2; fock_only=false)
+
+  Calculate coupled-cluster closed-shell doubles energy.
+"""
 function calc_doubles_energy(EC::ECInfo, T2)
-  @tensoropt ET2 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * ints2(EC,"oovv")[i,j,a,b])
+  @tensoropt ET2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * ints2(EC,"oovv")[i,j,a,b]
   return ET2
 end
 
+"""
+    calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab; fock_only=false)
+
+  Calculate energy for αα (T2a), ββ (T2b) and αβ (T2ab) doubles amplitudes.
+"""
 function calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab)
   @tensoropt begin
-    ET2 = 0.5*scalar(T2a[a,b,i,j] * ints2(EC,"oovv")[i,j,a,b])
-    ET2 += 0.5*scalar(T2b[a,b,i,j] * ints2(EC,"OOVV")[i,j,a,b])
-    ET2 += scalar(T2ab[a,b,i,j] * ints2(EC,"oOvV")[i,j,a,b])
+    ET2 = 0.5*(T2a[a,b,i,j] * ints2(EC,"oovv")[i,j,a,b])
+    ET2 += 0.5*(T2b[a,b,i,j] * ints2(EC,"OOVV")[i,j,a,b])
+    ET2 += T2ab[a,b,i,j] * ints2(EC,"oOvV")[i,j,a,b]
   end
   return ET2
 end
 
-function calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
+"""
+    calc_hylleraas(EC::ECInfo, T1, T2, R1, R2)
+
+  Calculate closed-shell singles and doubles Hylleraas energy
+"""
+function calc_hylleraas(EC::ECInfo, T1, T2, R1, R2)
   SP = EC.space
   int2 = ints2(EC,"oovv")
   @tensoropt begin
     int2[i,j,a,b] += R2[a,b,i,j]
-    ET2 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * int2[i,j,a,b])
+    ET2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * int2[i,j,a,b]
   end
-  if !isnothing(T1)
-    dfock = load(EC,"dfock"*'o')
-    fov = dfock[SP['o'],SP['v']] + EC.fock[SP['o'],SP['v']] # undressed part should be with factor two
-    @tensoropt ET1 = scalar((fov[i,a] + 2.0 * R1[a,i])*T1[a,i])
-    # ET1 = scalar(2.0*(EC.fock[SP['o'],SP['v']][i,a] + R1[a,i])*T1[a,i])
+  if length(T1) > 0
+    mo = 'm'
+    dfock = load(EC,"df_"*mo*mo)
+    fov = dfock[SP['o'],SP['v']] + load(EC,"f_mm")[SP['o'],SP['v']] # undressed part should be with factor two
+    @tensoropt ET1 = (fov[i,a] + 2.0 * R1[a,i])*T1[a,i]
+    # ET1 = scalar(2.0*(load(EC,"f_mm")[SP['o'],SP['v']][i,a] + R1[a,i])*T1[a,i])
     # ET1 += scalar((2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*int2[i,j,a,b])
     ET2 += ET1
   end
   return ET2
 end
 
-function calc_singles_norm(T1)
-  @tensor NormT1 = 2.0*scalar(T1[a,i]*T1[a,i])
-  return NormT1
-end
+"""
+    calc_hylleraas4spincase(EC::ECInfo, o1, v1, o2, v2, T1, T2, R1, R2, fov)
 
-function calc_singles_norm(T1a, T1b)
-  @tensor begin
-    NormT1 = scalar(T1a[a,i]*T1a[a,i])
-    NormT1 += scalar(T1b[a,i]*T1b[a,i])
+  Calculate singles and doubles Hylleraas energy for one spin case.
+"""
+function calc_hylleraas4spincase(EC::ECInfo, o1, v1, o2, v2, T1, T2, R1, R2, fov)
+  SP = EC.space
+  int2 = ints2(EC,o1*o2*v1*v2)
+  if o1 == o2
+    fac = 0.5
+  else
+    fac = 1.0
+  end
+  @tensoropt begin
+    int2[i,j,a,b] += fac*R2[a,b,i,j]
+    ET2 = fac*(T2[a,b,i,j] * int2[i,j,a,b])
   end
-  return NormT1
+  if length(T1) > 0
+    mo = space4spin('m', isalphaspin(o1,o1))
+    dfock = load(EC,"df_"*mo*mo)
+    dfov = dfock[SP[o1],SP[v1]] + fov # undressed part should be with factor two
+    @tensoropt ET1 = (0.5*dfov[i,a] + R1[a,i])*T1[a,i]
+    ET2 += ET1
+  end
+  return ET2
 end
 
-function calc_doubles_norm(T2)
-  @tensoropt NormT2 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j])*T2[a,b,i,j])
-  return NormT2
-end
+"""
+    calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b, R2ab)
 
-function calc_doubles_norm(T2a, T2b, T2ab)
-  @tensoropt begin
-    NormT2 = 0.25*scalar(T2a[a,b,i,j]*T2a[a,b,i,j])
-    NormT2 += 0.25*scalar(T2b[a,b,i,j]*T2b[a,b,i,j])
-    NormT2 += scalar(T2ab[a,b,i,j]*T2ab[a,b,i,j])
+  Calculate singles and doubles Hylleraas energy.
+"""
+function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b, R2ab)
+  SP = EC.space
+  Eh = calc_hylleraas4spincase(EC, "ovov"..., T1a, T2a, R1a, R2a, load(EC,"f_mm")[SP['o'],SP['v']])
+  if n_occb_orbs(EC) > 0
+    Eh += calc_hylleraas4spincase(EC, "OVOV"..., T1b, T2b, R1b, R2b, load(EC,"f_MM")[SP['O'],SP['V']])
+    Eh += calc_hylleraas4spincase(EC, "ovOV"..., Float64[], T2ab, Float64[], R2ab, Float64[])
   end
-  return NormT2
+  return Eh
 end
 
-""" dress integrals with singles. 
-    The singles and orbspaces for first and second electron are T1,o1,v1 and T12,o2,v2, respectively."""
-function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
+""" 
+    calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char;
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
+
+  Dress integrals with singles amplitudes. 
+
+  The singles and orbspaces for first and second electron are `T1`, `o1`, `v1` and `T12`, `o2`, `v2`, respectively.
+  The integrals from EC.fd are used and dressed integrals are stored as `d_????`.
+  ``\\hat v_{ab}^{cd}``, ``\\hat v_{ab}^{ci}``, ``\\hat v_{ak}^{cd}`` and ``\\hat v_{ab}^{ij}`` are only 
+  calculated if requested in `EC.options.cc` or using keyword-arguments.
+"""
+function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char;
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
   t1 = time_ns()
-  SP = EC.space
   mixed = (o1 != o2)
+  no1, no2 = len_spaces(EC,o1*o2)
   # first make half-transformed integrals
-  if EC.calc_d_vvvv
+  if calc_d_vvvv
     # <a\hat c|bd>
     hd_vvvv = ints2(EC,v1*v2*v1*v2)
     vovv = ints2(EC,v1*o2*v1*v2)
     @tensoropt hd_vvvv[a,c,b,d] -= vovv[a,k,b,d] * T12[c,k]
     vovv = nothing
-    save(EC,"hd_"*v1*v2*v1*v2,hd_vvvv)
+    save!(EC,"hd_"*v1*v2*v1*v2,hd_vvvv)
     hd_vvvv = nothing
     t1 = print_time(EC,t1,"dress hd_"*v1*v2*v1*v2,3)
   end
   # <ik|j \hat l>
   hd_oooo = ints2(EC,o1*o2*o1*o2)
-  oovo = ints2(EC,o1*o2*v1*o2)
-  @tensoropt hd_oooo[j,i,l,k] += oovo[i,j,d,l] * T12[d,k]
-  oovo = nothing
+  ooov = ints2(EC,o1*o2*o1*v2)
+  @tensoropt hd_oooo[i,j,k,l] += ooov[i,j,k,d] * T12[d,l]
+  ooov = nothing
   t1 = print_time(EC,t1,"dress hd_"*o1*o2*o1*o2,3)
-  if mixed
-  end
-  if EC.calc_d_vvoo
+  if calc_d_vvoo
     # <a\hat c|j \hat l>
     hd_vvoo = ints2(EC,v1*v2*o1*o2)
     voov = ints2(EC,v1*o2*o1*v2)
@@ -184,41 +263,89 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     vvov = ints2(EC,v1*v2*o1*v2)
     @tensoropt hd_vvoo[a,c,j,l] += vvov[a,c,j,d] * T12[d,l]
     vvov = nothing
-    save(EC,"hd_"*v1*v2*o1*o2,hd_vvoo)
+    save!(EC,"hd_"*v1*v2*o1*o2,hd_vvoo)
     hd_vvoo = nothing
     t1 = print_time(EC,t1,"dress hd_"*v1*v2*o1*o2,3)
   end
   # <\hat a k| \hat j l)
   hd_vooo = ints2(EC,v1*o2*o1*o2)
   vovo = ints2(EC,v1*o2*v1*o2)
-  @tensoropt begin
-    hd_vooo[a,k,j,l] -= hd_oooo[i,k,j,l] * T1[a,i]
-    hd_vooo[a,k,j,l] += vovo[a,k,b,l] * T1[b,j]
+  @tensoropt hd_vooo[a,k,j,l] -= hd_oooo[i,k,j,l] * T1[a,i]
+  if no2 > 0
+    @tensoropt hd_vooo[a,k,j,l] += vovo[a,k,b,l] * T1[b,j]
   end
   t1 = print_time(EC,t1,"dress hd_"*v1*o2*o1*o2,3)
+  if mixed
+    # <k\hat a | l\hat j )
+    hd_ovoo = ints2(EC,o1*v2*o1*o2)
+    ovov = ints2(EC,o1*v2*o1*v2)
+    if no1 > 0 && no2 > 0
+      @tensoropt begin
+        hd_ovoo[k,a,l,j] -= hd_oooo[k,i,l,j] * T12[a,i]
+        hd_ovoo[k,a,l,j] += ovov[k,a,l,b] * T12[b,j]
+      end
+    end
+    t1 = print_time(EC,t1,"dress hd_"*o1*v2*o1*o2,3)
+  end
   # some of the fully dressing moved here...
   # <ki\hat|dj>
   d_oovo = ints2(EC,o1*o2*v1*o2)
   oovv = ints2(EC,o1*o2*v1*v2)
   @tensoropt d_oovo[k,i,d,j] += oovv[k,i,d,b] * T12[b,j]
-  save(EC,"d_"*o1*o2*v1*o2,d_oovo)
+  save!(EC,"d_"*o1*o2*v1*o2,d_oovo)
   t1 = print_time(EC,t1,"dress d_"*o1*o2*v1*o2,3)
   # <ak\hat|jd>
-  d_voov = ints2(EC,v1*o2*o1*v2)
   vovv = ints2(EC,v1*o2*v1*v2)
-  @tensoropt begin
-    d_voov[a,k,j,d] -= d_oovo[k,i,d,j] * T1[a,i] #todo
-    d_voov[a,k,j,d] += vovv[a,k,b,d] * T1[b,j]
+  d_voov = ints2(EC,v1*o2*o1*v2)
+  if mixed
+    # <oo|ov>
+    oOvV = ints2(EC,o1*o2*v1*v2)
+    d_ooov = ints2(EC,o1*o2*o1*v2)
+    @tensoropt d_ooov[k,l,j,d] += oOvV[k,l,b,d] * T1[b,j]
+    oOvV = nothing
+    save!(EC,"d_"*o1*o2*o1*v2,d_ooov)
+    t1 = print_time(EC,t1,"dress d_"*o1*o2*o1*v2,3)
+    if no1 > 0 && no2 > 0
+      @tensoropt begin
+        d_voov[a,i,j,d] -= d_ooov[k,i,j,d] * T1[a,k]
+        d_voov[a,i,j,d] += vovv[a,i,b,d] * T1[b,j]
+      end
+    end
+    save!(EC,"d_"*v1*o2*o1*v2,d_voov)
+  else
+    if no1 > 0 && no2 > 0
+      @tensoropt begin
+        d_voov[a,k,j,d] -= d_oovo[k,i,d,j] * T1[a,i]
+        d_voov[a,k,j,d] += vovv[a,k,b,d] * T1[b,j]
+      end
+    end
+    save!(EC,"d_"*v1*o2*o1*v2,d_voov)
   end
-  save(EC,"d_"*v1*o2*o1*v2,d_voov)
   t1 = print_time(EC,t1,"dress d_"*v1*o2*o1*v2,3)
   # finish half-dressing
   # <ak|b \hat l>
   hd_vovo = ints2(EC,v1*o2*v1*o2)
-  @tensoropt hd_vovo[a,k,b,l] += vovv[a,k,b,d] * T12[d,l]
+  if no2 > 0
+    @tensoropt hd_vovo[a,k,b,l] += vovv[a,k,b,d] * T12[d,l]
+  end
   vovv = nothing
+  if mixed
+    # <k\hat a|dj>
+    ovvv = ints2(EC,o1*v2*v1*v2)
+    d_ovvo = ints2(EC,o1*v2*v1*o2)
+    @tensoropt begin
+      d_ovvo[i,A,b,J] -= d_oovo[i,K,b,J] * T12[A,K]
+      d_ovvo[i,A,b,J] += ovvv[i,A,b,C] * T12[C,J]
+    end
+    save!(EC,"d_"*o1*v2*v1*o2,d_ovvo)
+    t1 = print_time(EC,t1,"dress d_"*o1*v2*v1*o2,3)
+
+    hd_ovov = ints2(EC,o1*v2*o1*v2)
+    @tensoropt hd_ovov[k,a,l,b] += ovvv[k,a,d,b] * T1[d,l]
+    ovvv = nothing
+  end
   t1 = print_time(EC,t1,"dress hd_"*v1*o2*v1*o2,3)
-  if EC.calc_d_vvvo
+  if calc_d_vvvo
     # <a\hat c|b \hat l>
     hd_vvvo = ints2(EC,v1*v2*v1*o2)
     vvvv = ints2(EC,v1*v2*v1*v2)
@@ -226,190 +353,446 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
       hd_vvvo[a,c,b,l] -= hd_vovo[a,k,b,l] * T12[c,k]
       hd_vvvo[a,c,b,l] += vvvv[a,c,b,d] * T12[d,l]
     end
-    vvvv = nothing
-    save(EC,"hd_"*v1*v2*v1*o2,hd_vvvo)
+    save!(EC,"hd_"*v1*v2*v1*o2,hd_vvvo)
     hd_vvvo = nothing
+    if mixed
+      hd_vvov = ints2(EC,v1*v2*o1*v2)
+      @tensoropt begin
+        hd_vvov[a,c,l,b] -= hd_ovov[k,c,l,b] * T1[a,k]
+        hd_vvov[a,c,l,b] += vvvv[a,c,d,b] * T1[d,l]
+      end
+      save!(EC,"hd_"*v1*v2*o1*v2,hd_vvov)
+      hd_vvov = nothing
+    end
+    vvvv = nothing
     t1 = print_time(EC,t1,"dress hd_"*v1*v2*v1*o2,3)
   end
 
   # fully dressed
-  if EC.calc_d_vovv
+  if calc_d_vovv
     # <ak\hat|bd>
     d_vovv = ints2(EC,v1*o2*v1*v2)
     @tensoropt d_vovv[a,k,b,d] -= oovv[i,k,b,d] * T1[a,i]
-    save(EC,"d_"*v1*o2*v1*v2,d_vovv)
+    save!(EC,"d_"*v1*o2*v1*v2,d_vovv)
     t1 = print_time(EC,t1,"dress d_"*v1*o2*v1*v2,3)
+    if mixed
+      d_vovv = nothing
+      d_ovvv = ints2(EC,o1*v2*v1*v2)
+      @tensoropt d_ovvv[i,b,a,c] -= oovv[i,j,a,c] * T12[b,j]
+      save!(EC,"d_"*o1*v2*v1*v2,d_ovvv)
+      t1 = print_time(EC,t1,"dress d_"*o1*v2*v1*v2,3)
+    end
   end
   oovv = nothing
-  if EC.calc_d_vvvv
+  if calc_d_vvvv
     # <ab\hat|cd>
     d_vvvv = load(EC,"hd_"*v1*v2*v1*v2)
-    if !EC.calc_d_vovv
+    if !calc_d_vovv
       error("for calc_d_vvvv calc_d_vovv has to be True")
     end
-    @tensoropt d_vvvv[a,c,b,d] -= d_vovv[c,i,d,b] * T1[a,i] #todo
-    d_vovv = nothing
-    save(EC,"d_"*v1*v2*v1*v2,d_vvvv)
+    if !mixed
+      @tensoropt d_vvvv[a,c,b,d] -= d_vovv[c,i,d,b] * T1[a,i]
+      d_vovv = nothing
+    else
+      @tensoropt d_vvvv[a,c,b,d] -= d_ovvv[i,c,b,d] * T1[a,i]
+      d_ovvv = nothing
+    end
+    save!(EC,"d_"*v1*v2*v1*v2,d_vvvv)
     d_vvvv = nothing
     t1 = print_time(EC,t1,"dress d_"*v1*v2*v1*v2,3)
   end
   # <ak\hat|bl>
   d_vovo = hd_vovo
   @tensoropt d_vovo[a,k,b,l] -= d_oovo[i,k,b,l] * T1[a,i]
-  save(EC,"d_"*v1*o2*v1*o2,d_vovo)
+  save!(EC,"d_"*v1*o2*v1*o2,d_vovo)
+  hd_vovo = nothing
   d_vovo = nothing
+  if mixed
+    d_ovov = hd_ovov
+    @tensoropt d_ovov[k,a,l,b] -= d_ooov[k,i,l,b] * T12[a,i]
+    save!(EC,"d_"*o1*v2*o1*v2,d_ovov)
+    hd_ovov = nothing
+    d_ovov = nothing
+  end
   t1 = print_time(EC,t1,"dress d_"*v1*o2*v1*o2,3)
   # <aj\hat|kl>
   d_vooo = hd_vooo
-  @tensoropt d_vooo[a,k,j,l] += d_voov[a,k,j,d] * T12[d,l]
-  save(EC,"d_"*v1*o2*o1*o2,d_vooo)
+  if no1 > 0 && no2 > 0
+    @tensoropt d_vooo[a,k,j,l] += d_voov[a,k,j,d] * T12[d,l]
+  end
+  save!(EC,"d_"*v1*o2*o1*o2,d_vooo)
+  if mixed
+    d_ovoo = hd_ovoo
+    @tensoropt d_ovoo[k,a,l,j] += d_ovvo[k,a,d,j] * T1[d,l]
+    save!(EC,"d_"*o1*v2*o1*o2,d_ovoo)
+  end
   t1 = print_time(EC,t1,"dress d_"*v1*o2*o1*o2,3)
-  if EC.calc_d_vvvo
+  if calc_d_vvvo
     # <ab\hat|cl>
-    d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
-    @tensoropt d_vvvo[a,c,b,l] -= d_voov[c,i,l,b] * T1[a,i] #todo
-    save(EC,"d_"*v1*v2*v1*o2,d_vvvo)
-    d_vvvo = nothing
+    if !mixed
+      d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
+      @tensoropt d_vvvo[a,c,b,l] -= d_voov[c,i,l,b] * T1[a,i]
+      save!(EC,"d_"*v1*v2*v1*o2,d_vvvo)
+      d_vvvo = nothing
+    else
+      d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
+      @tensoropt d_vvvo[c,a,b,l] -= d_ovvo[i,a,b,l] * T1[c,i]
+      save!(EC,"d_"*v1*v2*v1*o2,d_vvvo)
+      d_vvvo = nothing
+      d_vvov = load(EC,"hd_"*v1*v2*o1*v2)
+      @tensoropt d_vvov[a,c,l,b] -= d_voov[a,i,l,b] * T1[c,i]
+      save!(EC,"d_"*v1*v2*o1*v2,d_vvov)
+      d_vvov = nothing
+    end
     t1 = print_time(EC,t1,"dress d_"*v1*v2*v1*o2,3)
   end
   # <ij\hat|kl>
   d_oooo = hd_oooo
   @tensoropt d_oooo[i,k,j,l] += d_oovo[i,k,b,l] * T1[b,j]
-  save(EC,"d_"*o1*o2*o1*o2,d_oooo)
+  save!(EC,"d_"*o1*o2*o1*o2,d_oooo)
   t1 = print_time(EC,t1,"dress d_"*o1*o2*o1*o2,3)
-  if EC.calc_d_vvoo
-    if !EC.calc_d_vvvo
+  if calc_d_vvoo
+    if !calc_d_vvvo
       error("for calc_d_vvoo calc_d_vvvo has to be True")
     end
     # <ac\hat|jl>
     d_vvoo = load(EC,"hd_"*v1*v2*o1*o2)
     hd_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
-    @tensoropt begin
-      d_vvoo[a,c,j,l] += hd_vvvo[a,c,b,l] * T1[b,j]
-      hd_vvvo = nothing
-      d_vvoo[a,c,j,l] -= d_vooo[c,i,l,j] * T1[a,i] #todo
+    @tensoropt d_vvoo[a,c,j,l] += hd_vvvo[a,c,b,l] * T1[b,j]
+    hd_vvvo = nothing
+    if !mixed
+      @tensoropt d_vvoo[a,c,j,l] -= d_vooo[c,i,l,j] * T1[a,i] 
+    else
+      @tensoropt d_vvoo[a,c,j,l] -= d_ovoo[i,c,j,l] * T1[a,i] 
     end
-    save(EC,"d_"*v1*v2*o1*o2,d_vvoo)
+    save!(EC,"d_"*v1*v2*o1*o2,d_vvoo)
+    d_vvoo = nothing
     t1 = print_time(EC,t1,"dress d_"*v1*v2*o1*o2,3)
   end
+end
+
+""" 
+    dress_fock_closedshell(EC::ECInfo, T1)
+
+  Dress the fock matrix (closed-shell). The dressed fock matrix is stored as `df_mm`.
+"""
+function dress_fock_closedshell(EC::ECInfo, T1)
+  t1 = time_ns()
+  SP = EC.space
   # dress 1-el part
   d_int1 = deepcopy(integ1(EC.fd))
-  dinter = ints1(EC,":"*v1)
-  @tensoropt d_int1[:,SP[o1]][p,j] += dinter[p,b] * T1[b,j]
-  dinter = d_int1[SP[o1],:]
-  @tensoropt d_int1[SP[v1],:][b,p] -= dinter[j,p] * T1[b,j]
-  save(EC,"dint1"*o1,d_int1)
+  # display(d_int1[SP['v'],SP['o']])
+  dinter = ints1(EC,":v")
+  @tensoropt d_int1[:,SP['o']][p,j] += dinter[p,b] * T1[b,j]
+  dinter = d_int1[SP['o'],:]
+  @tensoropt d_int1[SP['v'],:][b,p] -= dinter[j,p] * T1[b,j]
+  # display(d_int1[SP['v'],SP['o']])
+  save!(EC,"dh_mm",d_int1)
   t1 = print_time(EC,t1,"dress int1",3)
 
   # calc dressed fock
   dfock = d_int1
+  d_oooo = load(EC,"d_oooo")
+  d_vooo = load(EC,"d_vooo")
+  d_oovo = load(EC,"d_oovo")
   @tensoropt begin
     foo[i,j] := 2.0*d_oooo[i,k,j,k] - d_oooo[i,k,k,j]
     fvo[a,i] := 2.0*d_vooo[a,k,i,k] - d_vooo[a,k,k,i]
     fov[i,a] := 2.0*d_oovo[i,k,a,k] - d_oovo[k,i,a,k]
-    d_vovo = load(EC,"d_"*v1*o2*v1*o2)
-    fvv[a,b] := 2.0*d_vovo[a,k,b,k]
-    d_vovo = nothing
-    fvv[a,b] -= d_voov[a,k,k,b]
+  end
+  d_vovo = load(EC,"d_vovo")
+  @tensoropt fvv[a,b] := 2.0*d_vovo[a,k,b,k]
+  d_vovo = nothing
+  d_voov = load(EC,"d_voov")
+  @tensoropt fvv[a,b] -= d_voov[a,k,k,b]
+  dfock[SP['o'],SP['o']] += foo
+  dfock[SP['v'],SP['o']] += fvo
+  dfock[SP['o'],SP['v']] += fov
+  dfock[SP['v'],SP['v']] += fvv
+
+  save!(EC,"df_mm",dfock)
+  t1 = print_time(EC,t1,"dress fock",3)
+end
+
+""" 
+    dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
+
+  Dress the fock matrix (same-spin part). 
+"""
+function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
+  t1 = time_ns()
+  SP = EC.space
+  if isuppercase(o1)
+    spin = :β
+    no1 = n_occb_orbs(EC)
+    mo = 'M'
+  else
+    spin = :α
+    no1 = n_occ_orbs(EC)
+    mo = 'm'
+  end
+  # dress 1-el part
+  d_int1 = deepcopy(integ1(EC.fd,spin))
+  dinter = ints1(EC,":"*v1)
+  @tensoropt d_int1[:,SP[o1]][p,j] += dinter[p,b] * T1[b,j]
+  dinter = d_int1[SP[o1],:]
+  @tensoropt d_int1[SP[v1],:][b,p] -= dinter[j,p] * T1[b,j]
+  save!(EC,"dh_"*mo*mo,d_int1)
+  t1 = print_time(EC,t1,"dress int1",3)
+  # calc dressed fock
+  dfock = d_int1
+  d_oooo = load(EC,"d_"*o1*o1*o1*o1)
+  d_vooo = load(EC,"d_"*v1*o1*o1*o1)
+  d_oovo = load(EC,"d_"*o1*o1*v1*o1)
+  @tensoropt begin
+    foo[i,j] := d_oooo[i,k,j,k] - d_oooo[i,k,k,j]
+    fvo[a,i] := d_vooo[a,k,i,k] - d_vooo[a,k,k,i]
+    fov[i,a] := d_oovo[i,k,a,k] - d_oovo[k,i,a,k] 
+  end
+  d_vovo = load(EC,"d_"*v1*o1*v1*o1)
+  @tensoropt fvv[a,b] := d_vovo[a,k,b,k]
+  d_vovo = nothing
+  if no1 > 0 
+    d_voov = load(EC,"d_"*v1*o1*o1*v1)
+    @tensoropt fvv[a,b] -= d_voov[a,k,k,b]
+    d_voov = nothing
   end
   dfock[SP[o1],SP[o1]] += foo
   dfock[SP[v1],SP[o1]] += fvo
   dfock[SP[o1],SP[v1]] += fov
   dfock[SP[v1],SP[v1]] += fvv
-
-  save(EC,"dfock"*o1,dfock)
+  save!(EC,"df_"*mo*mo,dfock)
   t1 = print_time(EC,t1,"dress fock",3)
 end
 
-"""dress integrals with singles"""
-function calc_dressed_ints(EC::ECInfo, T1a, T1b=nothing)
-  if isnothing(T1b)
-    calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
+""" 
+    dress_fock_oppositespin(EC::ECInfo)
+
+  Add the dressed opposite-spin part to the dressed Fock matrix. 
+"""
+function dress_fock_oppositespin(EC::ECInfo)
+  t1 = time_ns()
+  SP = EC.space
+  d_oooo = load(EC,"d_oOoO")
+  @tensoropt begin
+    foo[i,j] := d_oooo[i,k,j,k]
+    fOO[i,j] := d_oooo[k,i,k,j]
+  end
+  d_oooo = nothing
+  d_vooo = load(EC,"d_vOoO")
+  @tensoropt fvo[a,i] := d_vooo[a,k,i,k]
+  d_vooo = nothing
+  d_ovoo = load(EC,"d_oVoO")
+  @tensoropt fVO[a,i] := d_ovoo[k,a,k,i]
+  d_ovoo = nothing
+  d_oovo = load(EC,"d_oOvO")
+  @tensoropt fov[i,a] := d_oovo[i,k,a,k]
+  d_oovo = nothing
+  d_ooov = load(EC,"d_oOoV")
+  @tensoropt fOV[i,a] := d_ooov[k,i,k,a]
+  d_ooov = nothing
+  d_vovo = load(EC,"d_vOvO")
+  @tensoropt fvv[a,b] := d_vovo[a,k,b,k]
+  d_vovo = nothing
+  d_ovov = load(EC,"d_oVoV")
+  @tensoropt fVV[a,b] := d_ovov[k,a,k,b]
+  d_ovov = nothing
+
+  dfocka = load(EC,"df_mm")
+  dfocka[SP['o'],SP['o']] += foo
+  dfocka[SP['o'],SP['v']] += fov
+  dfocka[SP['v'],SP['o']] += fvo
+  dfocka[SP['v'],SP['v']] += fvv
+  save!(EC,"df_mm",dfocka)
+
+  dfockb = load(EC,"df_MM")
+  dfockb[SP['O'],SP['O']] += fOO
+  dfockb[SP['O'],SP['V']] += fOV
+  dfockb[SP['V'],SP['O']] += fVO
+  dfockb[SP['V'],SP['V']] += fVV
+  save!(EC,"df_MM",dfockb)
+end
+
+"""
+    calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[];
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
+
+  Dress integrals with singles.
+
+  ``\\hat v_{ab}^{cd}``, ``\\hat v_{ab}^{ci}``, ``\\hat v_{ak}^{cd}`` and ``\\hat v_{ab}^{ij}`` are only 
+  calculated if requested in `EC.options.cc` or using keyword-arguments.
+"""
+function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[];
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
+  if ndims(T1b) != 2
+    calc_dressed_ints(EC, T1a, T1a, "ovov"...; calc_d_vvvv, calc_d_vvvo, calc_d_vovv, calc_d_vvoo)
+    dress_fock_closedshell(EC, T1a)
   else
-    calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
-    calc_dressed_ints(EC,T1b,T1b,'O','V','O','V')
-    calc_dressed_ints(EC,T1a,T1b,'o','v','O','V')
+    calc_dressed_ints(EC, T1a, T1a, "ovov"...; calc_d_vvvv, calc_d_vvvo, calc_d_vovv, calc_d_vvoo)
+    calc_dressed_ints(EC, T1b, T1b, "OVOV"...; calc_d_vvvv, calc_d_vvvo, calc_d_vovv, calc_d_vvoo)
+    calc_dressed_ints(EC, T1a, T1b, "ovOV"...; calc_d_vvvv, calc_d_vvvo, calc_d_vovv, calc_d_vvoo)
+    dress_fock_samespin(EC, T1a, "ov"...)
+    dress_fock_samespin(EC, T1b, "OV"...)
+    dress_fock_oppositespin(EC)
   end
 end
 
-"""save non-dressed integrals in files instead of dressed integrals"""
-function pseudo_dressed_ints(EC::ECInfo)
+"""
+    pseudo_dressed_ints(EC::ECInfo, unrestricted=false;
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
+
+  Save non-dressed integrals in files instead of dressed integrals.
+"""
+function pseudo_dressed_ints(EC::ECInfo, unrestricted=false;
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
+  #TODO write like in itf with chars as arguments, so three calls for three spin cases...
   t1 = time_ns()
-  save(EC,"d_oovo",ints2(EC,"oovo"))
-  save(EC,"d_voov",ints2(EC,"voov"))
-  if EC.calc_d_vovv
-    save(EC,"d_vovv",ints2(EC,"vovv"))
+  save!(EC,"d_oovo",ints2(EC,"oovo"))
+  save!(EC,"d_voov",ints2(EC,"voov"))
+  if calc_d_vovv
+    save!(EC,"d_vovv",ints2(EC,"vovv"))
   end
-  if EC.calc_d_vvvv
-    save(EC,"d_vvvv",ints2(EC,"vvvv"))
+  if calc_d_vvvv
+    save!(EC,"d_vvvv",ints2(EC,"vvvv"))
   end
-  save(EC,"d_vovo",ints2(EC,"vovo"))
-  save(EC,"d_vooo",ints2(EC,"vooo"))
-  if EC.calc_d_vvvo
-    save(EC,"d_vvvo",ints2(EC,"vvvo"))
+  save!(EC,"d_vovo",ints2(EC,"vovo"))
+  save!(EC,"d_vooo",ints2(EC,"vooo"))
+  if calc_d_vvvo
+    save!(EC,"d_vvvo",ints2(EC,"vvvo"))
   end
-  save(EC,"d_oooo",ints2(EC,"oooo"))
-  if EC.calc_d_vvoo
-    save(EC,"d_vvoo",ints2(EC,"vvoo"))
+  save!(EC,"d_oooo",ints2(EC,"oooo"))
+  if calc_d_vvoo
+    save!(EC,"d_vvoo",ints2(EC,"vvoo"))
   end
-  save(EC,"dint1"*'o',integ1(EC.fd))
-  save(EC,"dfock"*'o',EC.fock)
+  save!(EC,"dh_mm",integ1(EC.fd))
+  save!(EC,"df_mm",load(EC,"f_mm"))
+  save!(EC,"df_MM",load(EC,"f_MM"))
   t1 = print_time(EC,t1,"pseudo-dressing",3)
+  if unrestricted
+    save!(EC,"d_OOVO",ints2(EC,"OOVO"))
+    save!(EC,"d_VVOO",ints2(EC,"VVOO"))
+    save!(EC,"d_VVVV",ints2(EC,"VVVV"))
+    save!(EC,"d_OOOO",ints2(EC,"OOOO"))
+    save!(EC,"d_VOOO",ints2(EC,"VOOO"))
+    save!(EC,"d_VOOV",ints2(EC,"VOOV"))
+    save!(EC,"d_VOVO",ints2(EC,"VOVO"))
+    save!(EC,"d_VOVV",ints2(EC,"VOVV"))
+
+    save!(EC,"d_oOvO",ints2(EC,"oOvO"))
+    save!(EC,"d_oOoV",ints2(EC,"oOoV"))
+    save!(EC,"d_vVoO",ints2(EC,"vVoO"))
+    save!(EC,"d_vVvV",ints2(EC,"vVvV"))
+    save!(EC,"d_oOoO",ints2(EC,"oOoO"))
+    # save!(EC,"d_voov",ints2(EC,"voov"))
+    save!(EC,"d_oVvO",ints2(EC,"oVvO"))
+    save!(EC,"d_vOoV",ints2(EC,"vOoV"))
+    #vovo
+    save!(EC,"d_vOvO",ints2(EC,"vOvO"))
+    save!(EC,"d_oVoV",ints2(EC,"oVoV"))
+    save!(EC,"d_vOoO",ints2(EC,"vOoO"))
+    save!(EC,"d_oVoO",ints2(EC,"oVoO"))
+    save!(EC,"d_vOvV",ints2(EC,"vOvV"))
+    save!(EC,"d_oVvV",ints2(EC,"oVvV"))
+    save!(EC,"dh_MM",integ1(EC.fd))
+  end
 end
 
-""" Calculate closed-shell MP2 energy and amplitudes. 
-    Return (EMp2, T2) """
-function calc_MP2(EC::ECInfo)
+""" 
+    calc_MP2(EC::ECInfo, addsingles=true)
+
+  Calculate closed-shell MP2 energy and amplitudes. 
+  The amplitudes are stored in `T_vvoo` file.
+  If `addsingles`: singles are also calculated and stored in `T_vo` file.
+  Return EMp2 
+"""
+function calc_MP2(EC::ECInfo, addsingles=true)
   T2 = update_doubles(EC,ints2(EC,"vvoo"), use_shift=false)
   EMp2 = calc_doubles_energy(EC,T2)
-  T1 = update_singles(EC.fock[EC.space['v'],EC.space['o']],EC.ϵo,EC.ϵv,0.0)
-  EMp2 += calc_singles_energy(EC,T1,fock_only=true)
-  return EMp2, T2
+  save!(EC, "T_vvoo", T2)
+  if addsingles
+    ϵo, ϵv = orbital_energies(EC)
+    T1 = update_singles(load(EC,"f_mm")[EC.space['v'],EC.space['o']], ϵo, ϵv, 0.0)
+    EMp2 += calc_singles_energy(EC,T1,fock_only=true)
+    save!(EC, "T_vo", T1)
+  end
+  return EMp2
 end
 
-""" Calculate unrestricted MP2 energy and amplitudes. 
-    Return (EMp2, T2a, T2b, T2ab)"""
+""" 
+    calc_UMP2(EC::ECInfo, addsingles=true)
+
+  Calculate unrestricted MP2 energy and amplitudes. 
+  The amplitudes are stored in `T_vvoo`, `T_VVOO`, and `T_vVoO` files.
+  If `addsingles`: singles are also calculated and stored in `T_vo` and `T_VO` files.
+  Return EMp2
+"""
 function calc_UMP2(EC::ECInfo, addsingles=true)
   SP = EC.space
-  T2a = update_doubles(EC,ints2(EC,"vvoo"), spincase=SCα, antisymmetrize = true, use_shift=false)
-  T2b = update_doubles(EC,ints2(EC,"VVOO"), spincase=SCβ, antisymmetrize = true, use_shift=false)
-  T2ab = update_doubles(EC,ints2(EC,"vVoO"), spincase=SCαβ, use_shift=false)
-  EMp2 = calc_doubles_energy(EC,T2a,T2b,T2ab)
+  T2a = update_doubles(EC, ints2(EC,"vvoo"), spincase=:α, antisymmetrize = true, use_shift=false)
+  T2b = update_doubles(EC, ints2(EC,"VVOO"), spincase=:β, antisymmetrize = true, use_shift=false)
+  T2ab = update_doubles(EC, ints2(EC,"vVoO"), spincase=:αβ, use_shift=false)
+  EMp2 = calc_doubles_energy(EC, T2a, T2b, T2ab)
+  save!(EC, "T_vvoo", T2a)
+  save!(EC, "T_VVOO", T2b)
+  save!(EC, "T_vVoO", T2ab)
   if addsingles
-    T1a = update_singles(EC,EC.fock[SP['v'],SP['o']], spincase=SCα, use_shift=false)
-    T1b = update_singles(EC,EC.fockb[SP['V'],SP['O']], spincase=SCβ, use_shift=false)
-    EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only = true)
+    T1a = update_singles(EC,load(EC,"f_mm")[SP['v'],SP['o']], spincase=:α, use_shift=false)
+    T1b = update_singles(EC,load(EC,"f_MM")[SP['V'],SP['O']], spincase=:β, use_shift=false)
+    EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only=true)
+    save!(EC, "T_vo", T1a)
+    save!(EC, "T_VO", T1b)
   end
-  return EMp2, T2a, T2b, T2ab
+  return EMp2
 end
 
-function method_name(T1, dc = false)
-  if dc
-    name = "DC"
-  else
-    name = "CC"
-  end
-  if isnothing(T1)
-    name *= "D"
-  else
-    name *= "SD"
+""" 
+    calc_UMP2_energy(EC::ECInfo, addsingles=true)
+
+  Calculate open-shell MP2 energy from precalculated amplitudes. 
+  If `addsingles`: singles energy is also calculated.
+  Return EMp2 
+"""
+function calc_UMP2_energy(EC::ECInfo, addsingles=true)
+  T2a = load(EC,"T_vvoo")
+  T2b = load(EC,"T_VVOO")
+  T2ab = load(EC,"T_vVoO")
+  EMp2 = calc_doubles_energy(EC, T2a, T2b, T2ab)
+  if addsingles
+    T1a = load(EC,"T_vo")
+    T1b = load(EC,"T_VO")
+    EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only=true)
   end
-  return name
+  return EMp2
 end
 
 """ 
-calc D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}
+    calc_MP2(EC::ECInfo, addsingles=true)
+
+  Calculate closed-shell MP2 energy and amplitudes. 
+  The amplitudes are stored in `T_vvoo` file.
+  If `addsingles`: singles are also calculated and stored in `T_vo` file.
+  Return EMp2 
+"""
+
+""" 
+    calc_D2(EC::ECInfo, T1, T2, scalepp=false)
 
-return as D[pqij] 
+  Calculate ``D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}``.
+  Return as `D[pqij]` 
 
-if `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation)
+  If `scalepp`: `D[ppij]` elements are scaled by 0.5 (for triangular summation).
 """
-function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
+function calc_D2(EC::ECInfo, T1, T2, scalepp=false)
   SP = EC.space
-  norb = length(SP[':'])
-  nocc = length(SP['o'])
-  if !isnothing(T1)
+  norb = n_orbs(EC)
+  nocc = n_occ_orbs(EC)
+  if length(T1) > 0
     D2 = Array{Float64}(undef,norb,norb,nocc,nocc)
+    # D2 = zeros(norb,norb,nocc,nocc)
   else
     D2 = zeros(norb,norb,nocc,nocc)
   end
@@ -417,7 +800,7 @@ function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
     D2[SP['v'],SP['v'],:,:][a,b,i,j] = T2[a,b,i,j] 
     D2[SP['o'],SP['o'],:,:][i,k,j,l] = Matrix(I,nocc,nocc)[i,j] * Matrix(I,nocc,nocc)[l,k]
   end
-  if !isnothing(T1)
+  if length(T1) > 0
     @tensoropt begin
       D2[SP['v'],SP['v'],:,:][a,b,i,j] += T1[a,i] * T1[b,j]
       D2[SP['o'],SP['v'],:,:][j,a,i,k] = Matrix(I,nocc,nocc)[i,j] * T1[a,k]
@@ -431,27 +814,105 @@ function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
   return D2
 end
 
+""" 
+    calc_D2(EC::ECInfo, T1, T2, spin::Symbol)
+
+  Calculate ``^{σσ}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})``
+  with ``P_{ij} X_{ij} = X_{ij} - X_{ji}``.
+  Return as `D[pqij]` 
+"""
+function calc_D2(EC::ECInfo, T1, T2, spin::Symbol)
+  SP = EC.space
+  norb = n_orbs(EC)
+  if spin == :α
+    virt = SP['v']
+    occ = SP['o']
+  else
+    virt = SP['V']
+    occ = SP['O']
+  end
+  nocc = length(occ)
+  if length(T1) > 0
+    D2 = Array{Float64}(undef,norb,norb,nocc,nocc)
+  else
+    D2 = zeros(norb,norb,nocc,nocc)
+  end
+  @tensoropt begin
+    D2[virt,virt,:,:][a,b,i,j] = T2[a,b,i,j] 
+    D2[occ,occ,:,:][i,k,j,l] = Matrix(I,nocc,nocc)[i,j] * Matrix(I,nocc,nocc)[l,k] - Matrix(I,nocc,nocc)[k,j] * Matrix(I,nocc,nocc)[l,i]
+  end
+  if length(T1) > 0
+    @tensoropt begin
+      D2[virt,virt,:,:][a,b,i,j] += T1[a,i] * T1[b,j] - T1[b,i] * T1[a,j]
+      D2[occ,virt,:,:][j,a,i,k] = Matrix(I,nocc,nocc)[i,j] * T1[a,k] - Matrix(I,nocc,nocc)[k,j] * T1[a,i]
+      D2[virt,occ,:,:][a,j,k,i] = Matrix(I,nocc,nocc)[i,j] * T1[a,k] - Matrix(I,nocc,nocc)[k,j] * T1[a,i]
+    end
+  end
+  return D2
+end
+
+""" 
+    calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp=false)
+
+  Calculate ``^{αβ}D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}``
+  Return as `D[pqij]` 
+
+  If `scalepp`: `D[ppij]` elements are scaled by 0.5 (for triangular summation)
 """
-Calculate CCSD or DCSD residual.
+function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp=false)
+  SP = EC.space
+  norb = n_orbs(EC)
+  nocca = n_occ_orbs(EC)
+  noccb = n_occb_orbs(EC)
+  if length(T1a) > 0
+    D2ab = Array{Float64}(undef,norb,norb,nocca,noccb)
+  else
+    D2ab = zeros(norb,norb,nocca,noccb)
+  end
+  @tensoropt begin
+    D2ab[SP['v'],SP['V'],:,:][a,B,i,J] = T2ab[a,B,i,J] 
+    D2ab[SP['o'],SP['O'],:,:][i,k,j,l] = Matrix(I,nocca,nocca)[i,j] * Matrix(I,noccb,noccb)[l,k]
+  end
+  if length(T1a) > 0
+    @tensoropt begin
+      D2ab[SP['v'],SP['V'],:,:][a,b,i,j] += T1a[a,i] * T1b[b,j]
+      D2ab[SP['o'],SP['V'],:,:][j,a,i,k] = Matrix(I,nocca,nocca)[i,j] * T1b[a,k]
+      D2ab[SP['v'],SP['O'],:,:][a,j,k,i] = Matrix(I,noccb,noccb)[i,j] * T1a[a,k]
+    end
+  end
+  if scalepp
+    diagindx = [CartesianIndex(i,i) for i in 1:norb]
+    D2ab[diagindx,:,:] *= 0.5
+  end
+  return D2ab
+end
+
 """
-function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
+    calc_ccsd_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false)
+
+  Calculate CCSD or DCSD closed-shell residual.
+"""
+function calc_ccsd_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false)
   t1 = time_ns()
   SP = EC.space
-  if !isnothing(T1)
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  norb = n_orbs(EC)
+  if length(T1) > 0
     calc_dressed_ints(EC,T1)
     t1 = print_time(EC,t1,"dressing",2)
   else
     pseudo_dressed_ints(EC)
   end
   @tensor T2t[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
-  dfock = load(EC,"dfock"*'o')
-  if !isnothing(T1)
-    if EC.use_kext
-      dint1 = load(EC,"dint1"*'o')
+  dfock = load(EC,"df_mm")
+  if length(T1) > 0
+    if EC.options.cc.use_kext
+      dint1 = load(EC,"dh_mm")
       R1 = dint1[SP['v'],SP['o']]
     else
       R1 = dfock[SP['v'],SP['o']]
-      if !EC.calc_d_vovv
+      if !EC.options.cc.calc_d_vovv
         error("for not use_kext calc_d_vovv has to be True")
       end
       int2 = load(EC,"d_vovv")
@@ -465,14 +926,14 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
     end
     t1 = print_time(EC,t1,"singles residual",2)
   else
-    R1 = nothing
+    R1 = Float64[]
   end
 
   # <ab|ij>
-  if EC.use_kext
-    R2 = zeros((length(SP['v']),length(SP['v']),length(SP['o']),length(SP['o'])))
+  if EC.options.cc.use_kext
+    R2 = zeros(nvirt,nvirt,nocc,nocc)
   else
-    if !EC.calc_d_vvoo
+    if !EC.options.cc.calc_d_vvoo
       error("for not use_kext calc_d_vvoo has to be True")
     end
     R2 = load(EC,"d_vvoo")
@@ -488,60 +949,54 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
   # I_klij T^kl_ab
   @tensoropt R2[a,b,i,j] += int2[k,l,i,j] * T2[a,b,k,l]
   t1 = print_time(EC,t1,"I_klij T^kl_ab",2)
-  # <kl|cd>\tilde T^ki_ca \tilde T^lj_db
-  @tensoropt R2[a,b,i,j] += klcd[k,l,c,d] * T2t[c,a,k,i] * T2t[d,b,l,j]
-  t1 = print_time(EC,t1,"<kl|cd> tT^ki_ca tT^lj_db",2)
-  if EC.use_kext
+  if EC.options.cc.use_kext
     int2 = integ2(EC.fd)
     if ndims(int2) == 4
-      if EC.triangular_kext
-        trioo = [CartesianIndex(i,j) for j in 1:length(SP['o']) for i in 1:j]
+      if EC.options.cc.triangular_kext
+        trioo = [CartesianIndex(i,j) for j in 1:nocc for i in 1:j]
         D2 = calc_D2(EC, T1, T2)[:,:,trioo]
         # <pq|rs> D^ij_rs
-        @tensoropt R2pqx[p,r,x] := int2[p,r,q,s] * D2[q,s,x]
+        @tensoropt K2pqx[p,r,x] := int2[p,r,q,s] * D2[q,s,x]
         D2 = nothing
-        norb = length(SP[':'])
-        nocc = length(SP['o'])
-        Rpqoo = Array{Float64}(undef,norb,norb,nocc,nocc)
-        Rpqoo[:,:,trioo] = R2pqx
+        K2pq = Array{Float64}(undef,norb,norb,nocc,nocc)
+        K2pq[:,:,trioo] = K2pqx
         trioor = CartesianIndex.(reverse.(Tuple.(trioo)))
-        @tensor Rpqoo[:,:,trioor][p,q,x] = R2pqx[q,p,x]
-        R2pqx = nothing
-        @tensor R2pq[a,b,i,j] := Rpqoo[a,b,i,j]
-        Rpqoo = nothing
+        @tensor K2pq[:,:,trioor][p,q,x] = K2pqx[q,p,x]
+        K2pqx = nothing
       else
         D2 = calc_D2(EC, T1, T2)
         # <pq|rs> D^ij_rs
-        @tensoropt R2pq[p,r,i,j] := int2[p,r,q,s] * D2[q,s,i,j]
+        @tensoropt K2pq[p,r,i,j] := int2[p,r,q,s] * D2[q,s,i,j]
         D2 = nothing
       end
     else
       # last two indices of integrals are stored as upper triangular 
-      tripp = [CartesianIndex(i,j) for j in 1:length(SP[':']) for i in 1:j]
+      tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
       D2 = calc_D2(EC, T1, T2, true)[tripp,:,:]
       # <pq|rs> D^ij_rs
-      @tensoropt rR2pq[p,r,i,j] := int2[p,r,x] * D2[x,i,j]
+      @tensoropt rK2pq[p,r,i,j] := int2[p,r,x] * D2[x,i,j]
       D2 = nothing
       # symmetrize R
-      @tensoropt R2pq[p,r,i,j] := rR2pq[p,r,i,j] + rR2pq[r,p,j,i]
+      @tensoropt K2pq[p,r,i,j] := rK2pq[p,r,i,j] + rK2pq[r,p,j,i]
+      rK2pq = nothing
     end
-    R2 += R2pq[SP['v'],SP['v'],:,:]
-    if !isnothing(T1)
+    R2 += K2pq[SP['v'],SP['v'],:,:]
+    if length(T1) > 0
       @tensoropt begin
-        R2[a,b,i,j] -= R2pq[SP['o'],SP['v'],:,:][k,b,i,j] * T1[a,k]
-        R2[a,b,i,j] -= R2pq[SP['v'],SP['o'],:,:][a,k,i,j] * T1[b,k]
-        R2[a,b,i,j] += R2pq[SP['o'],SP['o'],:,:][k,l,i,j] * T1[a,k] * T1[b,l]
+        R2[a,b,i,j] -= K2pq[SP['o'],SP['v'],:,:][k,b,i,j] * T1[a,k]
+        R2[a,b,i,j] -= K2pq[SP['v'],SP['o'],:,:][a,k,i,j] * T1[b,k]
+        R2[a,b,i,j] += K2pq[SP['o'],SP['o'],:,:][k,l,i,j] * T1[a,k] * T1[b,l]
         # singles residual contributions
-        R1[a,i] +=  2.0 * R2pq[SP['v'],SP['o'],:,:][a,k,i,k] - R2pq[SP['v'],SP['o'],:,:][a,k,k,i]
-        x1[k,i] := 2.0 * R2pq[SP['o'],SP['o'],:,:][k,l,i,l] - R2pq[SP['o'],SP['o'],:,:][k,l,l,i]
+        R1[a,i] +=  2.0 * K2pq[SP['v'],SP['o'],:,:][a,k,i,k] - K2pq[SP['v'],SP['o'],:,:][a,k,k,i]
+        x1[k,i] := 2.0 * K2pq[SP['o'],SP['o'],:,:][k,l,i,l] - K2pq[SP['o'],SP['o'],:,:][k,l,l,i]
         R1[a,i] -= x1[k,i] * T1[a,k]
       end
     end
     x1 = nothing
-    R2pq = nothing
+    K2pq = nothing
     t1 = print_time(EC,t1,"kext",2)
   else
-    if !EC.calc_d_vvvv
+    if !EC.options.cc.calc_d_vvvv
       error("for not use_kext calc_d_vvvv has to be True")
     end
     int2 = load(EC,"d_vvvv")
@@ -575,6 +1030,8 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
   end
   t1 = print_time(EC,t1,"x_ad T^ij_db -x_ki T^kj_ab",2)
   int2 = load(EC,"d_voov")
+  # <kl|cd>\tilde T^ki_ca \tilde T^lj_db
+  @tensoropt int2[a,k,i,c] += 0.5*klcd[k,l,c,d] * T2t[a,d,i,l] 
   # <ak|ic> \tilde T^kj_cb
   @tensoropt R2r[a,b,i,j] += int2[a,k,i,c] * T2t[c,b,k,j]
   t1 = print_time(EC,t1,"<ak|ic> tT^kj_cb",2)
@@ -590,7 +1047,7 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
     R2r[a,b,i,j] -= int2[a,k,c,i] * T2[c,b,k,j]
     # -<kb|ic> T^kj_ac
     R2r[a,b,i,j] -= int2[b,k,c,i] * T2[a,c,k,j]
-    t1 = print_time(EC,t1,"-<ka|ic> T^kj_cb -<kb|ic> T^kj_ac",2)
+    @notensor t1 = print_time(EC,t1,"-<ka|ic> T^kj_cb -<kb|ic> T^kj_ac",2)
 
     R2[a,b,i,j] += R2r[a,b,i,j] + R2r[b,a,j,i]
   end
@@ -600,54 +1057,1473 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
 end
 
 """
-Calculate coupled cluster amplitudes.
+    calc_pertT(EC::ECInfo; save_t3=false)
 
-If T1 is `nothing` on input, no singles will be calculated.
-If dc: calculate distinguishable cluster.
+  Calculate (T) correction for closed-shell CCSD.
+
+  Return ( (T)-energy, [T]-energy))
 """
-function calc_cc!(EC::ECInfo, T1, T2, dc = false)
-  println(method_name(T1,dc))
-  diis = Diis(EC.scr)
+function calc_pertT(EC::ECInfo; save_t3=false)
+  T1 = load(EC,"T_vo")
+  T2 = load(EC,"T_vvoo")
+  # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
+  vv_oo = permutedims(ints2(EC,"oovv"),[3,4,1,2])
+  # ``v_{ab}^{ck}``
+  vvvo = ints2(EC,"vvvo")
+  # ``v_{ia}^{jk}``
+  ovoo = ints2(EC,"ovoo")
+  nocc = n_occ_orbs(EC)
+  nvir = n_virt_orbs(EC)
+  ϵo, ϵv = orbital_energies(EC)
+  Enb3 = 0.0
+  IntX = zeros(nvir,nocc)
+  IntY = zeros(nvir,nocc)
+  if save_t3
+    t3file, T3 = newmmap(EC,"T_vvvooo",Float64,(nvir,nvir,nvir,uppertriangular(nocc,nocc,nocc)))
+  end
+  for k = 1:nocc 
+    for j = 1:k
+      prefac = (j == k) ? 1.0 : 2.0
+      for i = 1:j
+        fac = prefac 
+        if i == j 
+          if j == k
+            continue
+          end 
+          fac = 1.0
+        end
+        T2ij = @view T2[:,:,i,j]
+        T2ik = @view T2[:,:,i,k]
+        T2jk = @view T2[:,:,j,k]
+        T2i = @view T2[:,:,:,i]
+        T2j = @view T2[:,:,:,j]
+        T2k = @view T2[:,:,:,k]
+        vvvk = @view vvvo[:,:,:,k]
+        vvvj = @view vvvo[:,:,:,j]
+        vvvi = @view vvvo[:,:,:,i]
+        ovjk = @view ovoo[:,:,j,k]
+        ovkj = @view ovoo[:,:,k,j]
+        ovik = @view ovoo[:,:,i,k]
+        ovki = @view ovoo[:,:,k,i]
+        ovij = @view ovoo[:,:,i,j]
+        ovji = @view ovoo[:,:,j,i]
+        @tensoropt begin
+          # K_{abc}^{ijk} = v_{bc}^{dk} T^{ij}_{ad} + ...
+          Kijk[a,b,c] := T2ij[a,d] * vvvk[b,c,d]
+          Kijk[a,b,c] += T2ij[d,b] * vvvk[a,c,d]
+          Kijk[a,b,c] += T2ik[a,d] * vvvj[c,b,d]
+          Kijk[a,b,c] += T2ik[d,c] * vvvj[a,b,d]
+          Kijk[a,b,c] += T2jk[b,d] * vvvi[c,a,d]
+          Kijk[a,b,c] += T2jk[d,c] * vvvi[b,a,d]
+
+          Kijk[a,b,c] -= T2i[b,a,l] * ovjk[l,c]
+          Kijk[a,b,c] -= T2j[a,b,l] * ovik[l,c]
+          Kijk[a,b,c] -= T2i[c,a,l] * ovkj[l,b]
+          Kijk[a,b,c] -= T2k[a,c,l] * ovij[l,b]
+          Kijk[a,b,c] -= T2j[c,b,l] * ovki[l,a]
+          Kijk[a,b,c] -= T2k[b,c,l] * ovji[l,a]
+        end
+        if save_t3
+          ijk = uppertriangular(i,j,k)
+          T3[:,:,:,ijk] = Kijk
+          for abc ∈ CartesianIndices(Kijk)
+            a,b,c = Tuple(abc)
+            T3[abc,ijk] /= ϵo[i] + ϵo[j] + ϵo[k] - ϵv[a] - ϵv[b] - ϵv[c]
+          end
+        end
+        @tensoropt  X[a,b,c] := 4.0*Kijk[a,b,c] - 2.0*Kijk[a,c,b] - 2.0*Kijk[c,b,a] - 2.0*Kijk[b,a,c] + Kijk[c,a,b] + Kijk[b,c,a]
+        for abc ∈ CartesianIndices(X)
+          a,b,c = Tuple(abc)
+          X[abc] /= ϵo[i] + ϵo[j] + ϵo[k] - ϵv[a] - ϵv[b] - ϵv[c]
+        end
+
+        @tensoropt Enb3 += fac * (Kijk[a,b,c] * X[a,b,c])
+        
+        vv_jk = @view vv_oo[:,:,j,k]
+        vv_ik = @view vv_oo[:,:,i,k]
+        vv_ij = @view vv_oo[:,:,i,j]
+        # julia 1.9 r1: cannot use @tensoropt begin/end here, since 
+        # IntX[:,j] overwrites IntX[:,i] if j == i
+        @tensoropt IntX[:,i][a] += fac * X[a,b,c] * vv_jk[b,c]
+        @tensoropt IntX[:,j][b] += fac * X[a,b,c] * vv_ik[a,c]
+        @tensoropt IntX[:,k][c] += fac * X[a,b,c] * vv_ij[a,b]
+        @tensoropt IntY[:,i][a] += fac * X[a,b,c] * T2jk[b,c]
+        @tensoropt IntY[:,j][b] += fac * X[a,b,c] * T2ik[a,c]
+        @tensoropt IntY[:,k][c] += fac * X[a,b,c] * T2ij[a,b]
+      end 
+    end
+  end
+  if save_t3
+    closemmap(EC,t3file,T3)
+  end
+  # singles contribution
+  @tensoropt En3 = T1[a,i] * IntX[a,i]
+  # fock contribution
+  fov = load(EC,"f_mm")[EC.space['o'],EC.space['v']]
+  @tensoropt En3 += fov[i,a] * IntY[a,i]
+  En3 += Enb3
+  return En3, Enb3
+end
+
+"""
+    calc_ΛpertT(EC::ECInfo)
+
+  Calculate (T) correction for closed-shell ΛCCSD(T).
+
+  The amplitudes are stored in `T_vvoo` file, 
+  and the Lagrangian multipliers are stored in `U_vvoo` file.
+  Return ( (T) energy, [T] energy)
+"""
+function calc_ΛpertT(EC::ECInfo)
+  T1 = load(EC,"T_vo")
+  T2 = load(EC,"T_vvoo")
+  U1 = load(EC,"U_vo")
+  U2 = contra2covariant(load(EC,"U_vvoo"))
+  # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
+  vv_oo = permutedims(ints2(EC,"oovv"),[3,4,1,2])
+  # ``v_{ab}^{ck}``
+  vvvo = ints2(EC,"vvvo")
+  # ``v_{ia}^{jk}``
+  ovoo = ints2(EC,"ovoo")
+  # ``v_{ck}^{ab}``, reordered to ``v^{ab}_{ck}``
+  vv_vo = permutedims(ints2(EC,"vovv"),[3,4,1,2])
+  # ``v_{jk}^{ia}``, reordered to ``v^{ia}_{jk}``
+  ov_oo = permutedims(ints2(EC,"ooov"),[3,4,1,2])
+  nocc = n_occ_orbs(EC)
+  nvir = n_virt_orbs(EC)
+  ϵo, ϵv = orbital_energies(EC)
+  Enb3 = 0.0
+  IntX = zeros(nvir,nocc)
+  IntY = zeros(nvir,nocc)
+  for k = 1:nocc 
+    for j = 1:k
+      prefac = (j == k) ? 1.0 : 2.0
+      for i = 1:j
+        fac = prefac 
+        if i == j 
+          if j == k
+            continue
+          end 
+          fac = 1.0
+        end
+        T2ij = @view T2[:,:,i,j]
+        T2ik = @view T2[:,:,i,k]
+        T2jk = @view T2[:,:,j,k]
+        T2i = @view T2[:,:,:,i]
+        T2j = @view T2[:,:,:,j]
+        T2k = @view T2[:,:,:,k]
+        vvvk = @view vvvo[:,:,:,k]
+        vvvj = @view vvvo[:,:,:,j]
+        vvvi = @view vvvo[:,:,:,i]
+        ovjk = @view ovoo[:,:,j,k]
+        ovkj = @view ovoo[:,:,k,j]
+        ovik = @view ovoo[:,:,i,k]
+        ovki = @view ovoo[:,:,k,i]
+        ovij = @view ovoo[:,:,i,j]
+        ovji = @view ovoo[:,:,j,i]
+        @tensoropt begin
+          # K_{abc}^{ijk} = v_{bc}^{dk} T^{ij}_{ad} + ...
+          Kijk[a,b,c] := T2ij[a,d] * vvvk[b,c,d]
+          Kijk[a,b,c] += T2ij[d,b] * vvvk[a,c,d]
+          Kijk[a,b,c] += T2ik[a,d] * vvvj[c,b,d]
+          Kijk[a,b,c] += T2ik[d,c] * vvvj[a,b,d]
+          Kijk[a,b,c] += T2jk[b,d] * vvvi[c,a,d]
+          Kijk[a,b,c] += T2jk[d,c] * vvvi[b,a,d]
+
+          Kijk[a,b,c] -= T2i[b,a,l] * ovjk[l,c]
+          Kijk[a,b,c] -= T2j[a,b,l] * ovik[l,c]
+          Kijk[a,b,c] -= T2i[c,a,l] * ovkj[l,b]
+          Kijk[a,b,c] -= T2k[a,c,l] * ovij[l,b]
+          Kijk[a,b,c] -= T2j[c,b,l] * ovki[l,a]
+          Kijk[a,b,c] -= T2k[b,c,l] * ovji[l,a]
+        end
+        @tensoropt  X[a,b,c] := 4.0*Kijk[a,b,c] - 2.0*Kijk[a,c,b] - 2.0*Kijk[c,b,a] - 2.0*Kijk[b,a,c] + Kijk[c,a,b] + Kijk[b,c,a]
+        for abc ∈ CartesianIndices(X)
+          a,b,c = Tuple(abc)
+          X[abc] /= ϵo[i] + ϵo[j] + ϵo[k] - ϵv[a] - ϵv[b] - ϵv[c]
+        end
+
+        U2ij = @view U2[:,:,i,j]
+        U2ik = @view U2[:,:,i,k]
+        U2jk = @view U2[:,:,j,k]
+        U2i = @view U2[:,:,:,i]
+        U2j = @view U2[:,:,:,j]
+        U2k = @view U2[:,:,:,k]
+        vv_vk = @view vv_vo[:,:,:,k]
+        vv_vj = @view vv_vo[:,:,:,j]
+        vv_vi = @view vv_vo[:,:,:,i]
+        ov_jk = @view ov_oo[:,:,j,k]
+        ov_kj = @view ov_oo[:,:,k,j]
+        ov_ik = @view ov_oo[:,:,i,k]
+        ov_ki = @view ov_oo[:,:,k,i]
+        ov_ij = @view ov_oo[:,:,i,j]
+        ov_ji = @view ov_oo[:,:,j,i]
+        @tensoropt begin
+          # K_{abc}^{ijk} = v_{bc}^{dk} T^{ij}_{ad} + ...
+          Kijk[a,b,c] = U2ij[a,d] * vv_vk[b,c,d]
+          Kijk[a,b,c] += U2ij[d,b] * vv_vk[a,c,d]
+          Kijk[a,b,c] += U2ik[a,d] * vv_vj[c,b,d]
+          Kijk[a,b,c] += U2ik[d,c] * vv_vj[a,b,d]
+          Kijk[a,b,c] += U2jk[b,d] * vv_vi[c,a,d]
+          Kijk[a,b,c] += U2jk[d,c] * vv_vi[b,a,d]
+
+          Kijk[a,b,c] -= U2i[b,a,l] * ov_jk[l,c]
+          Kijk[a,b,c] -= U2j[a,b,l] * ov_ik[l,c]
+          Kijk[a,b,c] -= U2i[c,a,l] * ov_kj[l,b]
+          Kijk[a,b,c] -= U2k[a,c,l] * ov_ij[l,b]
+          Kijk[a,b,c] -= U2j[c,b,l] * ov_ki[l,a]
+          Kijk[a,b,c] -= U2k[b,c,l] * ov_ji[l,a]
+        end
+        @tensoropt Enb3 += fac * (Kijk[a,b,c] * X[a,b,c])
+        
+        vv_jk = @view vv_oo[:,:,j,k]
+        vv_ik = @view vv_oo[:,:,i,k]
+        vv_ij = @view vv_oo[:,:,i,j]
+        # julia 1.9 r1: cannot use @tensoropt begin/end here, since 
+        # IntX[:,j] overwrites IntX[:,i] if j == i
+        @tensoropt IntX[:,i][a] += fac * X[a,b,c] * vv_jk[b,c]
+        @tensoropt IntX[:,j][b] += fac * X[a,b,c] * vv_ik[a,c]
+        @tensoropt IntX[:,k][c] += fac * X[a,b,c] * vv_ij[a,b]
+        @tensoropt IntY[:,i][a] += fac * X[a,b,c] * U2jk[b,c]
+        @tensoropt IntY[:,j][b] += fac * X[a,b,c] * U2ik[a,c]
+        @tensoropt IntY[:,k][c] += fac * X[a,b,c] * U2ij[a,b]
+      end 
+    end
+  end
+  # singles contribution
+  @tensoropt En3 = 0.5 * (U1[a,i] * IntX[a,i])
+  # fock contribution
+  fov = load(EC,"f_mm")[EC.space['o'],EC.space['v']]
+  @tensoropt En3 += fov[i,a] * IntY[a,i]
+  En3 += Enb3
+  return En3, Enb3
+end
+
+"""
+    calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=false, fixref=false)
+
+  Calculate UCCSD or UDCSD residual.
+"""
+function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=false, fixref=false)
+  t1 = time_ns()
+  SP = EC.space
+  nocc = n_occ_orbs(EC)
+  noccb = n_occb_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  nvirtb = n_virtb_orbs(EC)
+  norb = n_orbs(EC)
+  linearized::Bool = false
+
+  if tworef
+    morba, norbb, morbb, norba = active_orbitals(EC)
+    T2ab[norba,morbb,morba,norbb] = 0.0
+  end
+
+  if ndims(T1a) == 2
+    if !EC.options.cc.use_kext
+      error("open-shell CCSD only implemented with kext")
+    end
+    calc_dressed_ints(EC,T1a,T1b)
+    t1 = print_time(EC,t1,"dressing",2)
+  else
+    pseudo_dressed_ints(EC,true)
+  end
+
+  R1a = Float64[]
+  R1b = Float64[]
+
+  dfock = load(EC,"df_mm")
+  dfockb = load(EC,"df_MM")
+
+  fij = dfock[SP['o'],SP['o']]
+  fab = dfock[SP['v'],SP['v']]
+  fIJ = dfockb[SP['O'],SP['O']]
+  fAB = dfockb[SP['V'],SP['V']]
+
+  if length(T1a) > 0
+    if EC.options.cc.use_kext
+      dint1a = load(EC,"dh_mm")
+      R1a = dint1a[SP['v'],SP['o']]
+      dint1b = load(EC,"dh_MM")
+      R1b = dint1b[SP['V'],SP['O']]
+    else
+      fai = dfock[SP['v'],SP['o']]
+      fAI = dfockb[SP['V'],SP['O']]
+      @tensoropt begin
+        R1a[a,i] :=  fai[a,i]
+        R1b[a,i] :=  fAI[a,i]
+      end
+      d_vovv = load(EC,"d_vovv")
+      @tensoropt R1a[a,i] += d_vovv[a,k,b,d] * T2a[b,d,i,k]
+      d_vovv = nothing
+      d_VOVV = load(EC,"d_VOVV")
+      @tensoropt R1b[A,I] += d_VOVV[A,K,B,D] * T2b[B,D,I,K]
+      d_VOVV = nothing
+      d_vOvV = load(EC,"d_vOvV")
+      @tensoropt R1a[a,i] += d_vOvV[a,K,b,D] * T2ab[b,D,i,K]
+      d_vOvV = nothing
+      d_oVvV = load(EC,"d_oVvV")
+      @tensoropt R1b[A,I] += d_oVvV[k,A,d,B] * T2ab[d,B,k,I]
+      d_oVvV = nothing
+    end
+    fia = dfock[SP['o'],SP['v']]
+    fIA = dfockb[SP['O'],SP['V']]
+    @tensoropt begin
+      R1a[a,i] += fia[j,b] * T2a[a,b,i,j]
+      R1b[A,I] += fIA[J,B] * T2b[A,B,I,J]
+      R1a[a,i] += fIA[J,B] * T2ab[a,B,i,J]
+      R1b[A,I] += fia[j,b] * T2ab[b,A,j,I]
+    end
+    if n_occ_orbs(EC) > 0 
+      d_oovo = load(EC,"d_oovo")
+      @tensoropt R1a[a,i] -= d_oovo[k,j,d,i] * T2a[a,d,j,k]
+      d_oovo = nothing
+    end
+    if n_occb_orbs(EC) > 0
+      d_OOVO = load(EC,"d_OOVO")
+      @tensoropt R1b[A,I] -= d_OOVO[K,J,D,I] * T2b[A,D,J,K]
+      d_OOVO = nothing
+      d_oOoV = load(EC,"d_oOoV")
+      @tensoropt R1a[a,i] -= d_oOoV[j,K,i,D] * T2ab[a,D,j,K]
+      d_oOoV = nothing
+      d_oOvO = load(EC,"d_oOvO")
+      @tensoropt R1b[A,I] -= d_oOvO[k,J,d,I] * T2ab[d,A,k,J]
+    end
+  end
+
+  #driver terms
+  if EC.options.cc.use_kext
+    R2a = zeros(nvirt, nvirt, nocc, nocc)
+    R2b = zeros(nvirtb, nvirtb, noccb, noccb)
+    R2ab = zeros(nvirt, nvirtb, nocc, noccb)
+  else
+    d_vvoo = load(EC,"d_vvoo")
+    R2a = deepcopy(d_vvoo)
+    @tensoropt R2a[a,b,i,j] -= d_vvoo[b,a,i,j]
+    d_vvoo = nothing
+    d_VVOO = load(EC,"d_VVOO")
+    R2b = deepcopy(d_VVOO)
+    @tensoropt R2b[A,B,I,J] -= d_VVOO[B,A,I,J]
+    d_VVOO = nothing
+    R2ab = load(EC,"d_vVoO")
+  end
+  
+  #ladder terms
+  if EC.options.cc.use_kext
+    # last two indices of integrals (apart from αβ) are stored as upper triangular 
+    tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
+    if(EC.fd.uhf)
+      # αα
+      int2a = integ2(EC.fd,:α)
+      @assert ndims(int2a) == 3 "Triangular storage of integrals expected!"
+      D2a = calc_D2(EC, T1a, T2a, :α)[tripp,:,:]
+      @tensoropt rK2pqa[p,r,i,j] := int2a[p,r,x] * D2a[x,i,j]
+      D2a = nothing
+      int2a = nothing
+      # symmetrize R
+      @tensoropt K2pqa[p,r,i,j] := rK2pqa[p,r,i,j] + rK2pqa[r,p,j,i]
+      rK2pqa = nothing
+      R2a += K2pqa[SP['v'],SP['v'],:,:]
+      if n_occb_orbs(EC) > 0
+        # ββ
+        int2b = integ2(EC.fd,:β)
+        D2b = calc_D2(EC, T1b, T2b, :β)[tripp,:,:]
+        @tensoropt rK2pqb[p,r,i,j] := int2b[p,r,x] * D2b[x,i,j]
+        D2b = nothing
+        int2b = nothing
+        # symmetrize R
+        @tensoropt K2pqb[p,r,i,j] := rK2pqb[p,r,i,j] + rK2pqb[r,p,j,i]
+        rK2pqb = nothing
+        R2b += K2pqb[SP['V'],SP['V'],:,:]
+        # αβ
+        int2ab = integ2(EC.fd,:αβ)
+        D2ab = calc_D2ab(EC, T1a, T1b, T2ab)
+        @tensoropt K2pqab[p,r,i,j] := int2ab[p,r,q,s] * D2ab[q,s,i,j]
+        D2ab = nothing
+        int2ab = nothing
+        R2ab += K2pqab[SP['v'],SP['V'],:,:]
+      end
+    else
+      int2 = integ2(EC.fd)
+      @assert ndims(int2) == 3 "Triangular storage of integrals expected!"
+      # αα
+      D2a = calc_D2(EC, T1a, T2a, :α)[tripp,:,:]
+      @tensoropt rK2pqa[p,r,i,j] := int2[p,r,x] * D2a[x,i,j]
+      D2a = nothing
+      # symmetrize R
+      @tensoropt K2pqa[p,r,i,j] := rK2pqa[p,r,i,j] + rK2pqa[r,p,j,i]
+      rK2pqa = nothing
+      R2a += K2pqa[SP['v'],SP['v'],:,:]
+      if n_occb_orbs(EC) > 0
+        # ββ
+        D2b = calc_D2(EC, T1b, T2b, :β)[tripp,:,:]
+        @tensoropt rK2pqb[p,r,i,j] := int2[p,r,x] * D2b[x,i,j]
+        D2b = nothing
+        # symmetrize R
+        @tensoropt K2pqb[p,r,i,j] := rK2pqb[p,r,i,j] + rK2pqb[r,p,j,i]
+        rK2pqb = nothing
+        R2b += K2pqb[SP['V'],SP['V'],:,:]
+        # αβ
+        D2ab_full = calc_D2ab(EC, T1a, T1b, T2ab, true)
+        D2ab = D2ab_full[tripp,:,:] 
+        D2abT = permutedims(D2ab_full,(2,1,4,3))[tripp,:,:]
+        D2ab_full = nothing
+        @tensoropt K2pqab[p,r,i,j] := int2[p,r,x] * D2ab[x,i,j]
+        @tensoropt K2pqab[p,r,i,j] += int2[r,p,x] * D2abT[x,j,i]
+        D2ab = nothing
+        D2abT = nothing
+        R2ab += K2pqab[SP['v'],SP['V'],:,:]
+      end
+    end
+    if length(T1a) > 0
+      @tensoropt begin
+        R2a[a,b,i,j] -= K2pqa[SP['o'],SP['v'],:,:][k,b,i,j] * T1a[a,k]
+        R2a[a,b,i,j] -= K2pqa[SP['v'],SP['o'],:,:][a,k,i,j] * T1a[b,k]
+        R2a[a,b,i,j] += K2pqa[SP['o'],SP['o'],:,:][k,l,i,j] * T1a[a,k] * T1a[b,l]
+        # singles residual contributions
+        R1a[a,i] +=  K2pqa[SP['v'],SP['o'],:,:][a,k,i,k] 
+        x1a[k,i] :=  K2pqa[SP['o'],SP['o'],:,:][k,l,i,l]
+        R1a[a,i] -= x1a[k,i] * T1a[a,k]
+      end
+    end
+    if length(T1b) > 0
+      @tensoropt begin
+        R2b[a,b,i,j] -= K2pqb[SP['O'],SP['V'],:,:][k,b,i,j] * T1b[a,k]
+        R2b[a,b,i,j] -= K2pqb[SP['V'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
+        R2b[a,b,i,j] += K2pqb[SP['O'],SP['O'],:,:][k,l,i,j] * T1b[a,k] * T1b[b,l]
+        # singles residual contributions
+        R1b[a,i] += K2pqb[SP['V'],SP['O'],:,:][a,k,i,k]
+        x1b[k,i] := K2pqb[SP['O'],SP['O'],:,:][k,l,i,l]
+        R1b[a,i] -= x1b[k,i] * T1b[a,k]
+      end
+    end
+    if n_occ_orbs(EC) > 0 && n_occb_orbs(EC) > 0 && length(T1a) > 0
+      @tensoropt begin
+        R2ab[a,b,i,j] -= K2pqab[SP['o'],SP['V'],:,:][k,b,i,j] * T1a[a,k]
+        R2ab[a,b,i,j] -= K2pqab[SP['v'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
+        R2ab[a,b,i,j] += K2pqab[SP['o'],SP['O'],:,:][k,l,i,j] * T1a[a,k] * T1b[b,l]
+        R1a[a,i] += K2pqab[SP['v'],SP['O'],:,:][a,k,i,k] 
+        x1a1[k,i] := K2pqab[SP['o'],SP['O'],:,:][k,l,i,l]
+        R1a[a,i] -= x1a1[k,i] * T1a[a,k]
+        R1b[a,i] += K2pqab[SP['o'],SP['V'],:,:][k,a,k,i] 
+        x1b1[k,i] := K2pqab[SP['o'],SP['O'],:,:][l,k,l,i]
+        R1b[a,i] -= x1b1[k,i] * T1b[a,k]
+      end
+    end
+    (K2pqa, K2pqb, K2pqab) = (nothing, nothing, nothing)
+    (x1a, x1b, x1ab) = (nothing, nothing, nothing)
+  else
+    d_vvvv = load(EC,"d_vvvv")
+    @tensoropt R2a[a,b,i,j] += d_vvvv[a,b,c,d] * T2a[c,d,i,j]
+    d_vvvv = nothing
+    d_VVVV = load(EC,"d_VVVV")
+    @tensoropt R2b[A,B,I,J] += d_VVVV[A,B,C,D] * T2b[C,D,I,J]
+    d_VVVV = nothing
+    d_vVvV = load(EC,"d_vVvV")
+    @tensoropt R2ab[a,B,i,J] += d_vVvV[a,B,c,D] * T2ab[c,D,i,J]
+    d_vVvV = nothing
+  end
+
+  @tensoropt begin
+    xij[i,j] := fij[i,j]
+    xIJ[i,j] := fIJ[i,j]
+    xab[i,j] := fab[i,j]
+    xAB[i,j] := fAB[i,j]
+  end
+  x_klij = load(EC,"d_oooo")
+  x_KLIJ = load(EC,"d_OOOO")
+  x_kLiJ = load(EC,"d_oOoO")
+  if !linearized
+    dcfac = dc ? 0.5 : 1.0
+    oovv = ints2(EC,"oovv")
+    @tensoropt begin
+      xij[i,j] += dcfac * oovv[i,k,b,d] * T2a[b,d,j,k]
+      xab[a,b] -= dcfac * oovv[i,k,b,d] * T2a[a,d,i,k]
+    end
+    !dc && @tensoropt x_klij[k,l,i,j] += 0.5 * oovv[k,l,c,d] * T2a[c,d,i,j]
+    if n_occb_orbs(EC) > 0
+      @tensoropt x_dAlI[d,A,l,I] := oovv[k,l,c,d] * T2ab[c,A,k,I]
+      !dc && @tensoropt x_dAlI[d,A,l,I] -= oovv[k,l,d,c] * T2ab[c,A,k,I]
+      @tensoropt begin
+        rR2b[A,B,I,J] := x_dAlI[d,A,l,I] * T2ab[d,B,l,J]
+        R2b[A,B,I,J] += rR2b[A,B,I,J] - rR2b[A,B,J,I]
+      end
+      x_dAlI, rR2b = nothing, nothing
+    end
+    @tensoropt x_adil[a,d,i,l] := 0.5 * oovv[k,l,c,d] *  T2a[a,c,i,k]
+    !dc && @tensoropt x_adil[a,d,i,l] -= 0.5 * oovv[k,l,d,c] * T2a[a,c,i,k]
+    @tensoropt R2ab[a,B,i,J] += x_adil[a,d,i,l] * T2ab[d,B,l,J]
+    oovv = nothing
+    if n_occb_orbs(EC) > 0
+      OOVV = ints2(EC,"OOVV")
+      @tensoropt begin
+        xIJ[I,J] += dcfac * OOVV[I,K,B,D] * T2b[B,D,J,K]
+        xAB[A,B] -= dcfac * OOVV[I,K,B,D] * T2b[A,D,I,K]
+      end
+      !dc && @tensoropt x_KLIJ[K,L,I,J] += 0.5 * OOVV[K,L,C,D] * T2b[C,D,I,J]
+      @tensoropt x_ADIL[A,D,I,L] := 0.5 * OOVV[K,L,C,D] * T2b[A,C,I,K]
+      !dc && @tensoropt x_ADIL[A,D,I,L] -= 0.5 * OOVV[K,L,D,C] * T2b[A,C,I,K]
+      @tensoropt R2ab[b,A,j,I] += 2.0 * x_ADIL[A,D,I,L] * T2ab[b,D,j,L]
+      @tensoropt x_vVoO[a,D,i,L] := OOVV[K,L,C,D] * T2ab[a,C,i,K]
+      !dc && @tensoropt x_vVoO[a,D,i,L] -= OOVV[K,L,D,C] * T2ab[a,C,i,K]
+      @tensoropt begin      
+        rR2a[a,b,i,j] := x_vVoO[a,D,i,L] * T2ab[b,D,j,L]
+        R2a[a,b,i,j] += rR2a[a,b,i,j] - rR2a[a,b,j,i] 
+      end
+      OOVV, x_vVoO, rR2a = nothing, nothing, nothing
+      oOvV = ints2(EC,"oOvV")
+      @tensoropt begin
+        xij[i,j] += dcfac * oOvV[i,K,b,D] * T2ab[b,D,j,K]
+        xab[a,b] -= dcfac * oOvV[i,K,b,D] * T2ab[a,D,i,K]
+        xIJ[I,J] += dcfac * oOvV[k,I,d,B] * T2ab[d,B,k,J]
+        xAB[A,B] -= dcfac * oOvV[k,I,d,B] * T2ab[d,A,k,I]
+      end
+      !dc && @tensoropt x_kLiJ[k,L,i,J] += oOvV[k,L,c,D] * T2ab[c,D,i,J]
+      @tensoropt begin
+        x_adil[a,d,i,l] += oOvV[l,K,d,C] * T2ab[a,C,i,K]
+        R2ab[a,B,i,J] += x_adil[a,d,i,l] * T2ab[d,B,l,J]
+        rR2a[a,b,i,j] := x_adil[a,d,i,l] *  T2a[b,d,j,l]
+        R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i] - rR2a[a,b,j,i] - rR2a[b,a,i,j]
+      end
+      x_adil, rR2a = nothing, nothing
+      @tensoropt begin
+        x_ADIL[A,D,I,L] += oOvV[k,L,c,D] * T2ab[c,A,k,I]
+        rR2b[A,B,I,J] := x_ADIL[A,D,I,L] * T2b[B,D,J,L]
+        R2b[A,B,I,J] += rR2b[A,B,I,J] + rR2b[B,A,J,I] - rR2b[A,B,J,I] - rR2b[B,A,I,J]
+      end 
+      X_ADIL, rR2b = nothing, nothing
+      @tensoropt begin
+        x_vVoO[a,D,i,L] := oOvV[k,L,c,D] * T2a[a,c,i,k]
+        R2ab[a,B,i,J] += x_vVoO[a,D,i,L] * T2b[B,D,J,L]
+      end
+      x_vVoO = nothing
+      if !dc
+        @tensoropt begin
+          x_DBik[D,B,i,k] := oOvV[k,L,c,D] * T2ab[c,B,i,L]
+          R2ab[a,B,i,J] += x_DBik[D,B,i,k] * T2ab[a,D,k,J]
+        end
+        x_DBik = nothing
+      end
+      oOvV = nothing
+    end
+  end
+
+  @tensoropt R2a[a,b,i,j] += x_klij[k,l,i,j] *  T2a[a,b,k,l]
+  if n_occb_orbs(EC) > 0
+    @tensoropt begin
+      R2b[A,B,I,J] += x_KLIJ[K,L,I,J] *  T2b[A,B,K,L]
+      R2ab[a,B,i,J] += x_kLiJ[k,L,i,J] * T2ab[a,B,k,L]
+    end
+  end
+  x_klij, x_KLIJ, x_kLiJ = nothing, nothing, nothing
+
+  @tensoropt begin
+    rR2a[a,b,i,j] := xab[a,c] * T2a[c,b,i,j]
+    rR2a[a,b,i,j] -= xij[k,i] * T2a[a,b,k,j]
+    R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i]
+  end
+  rR2a = nothing
+  if n_occb_orbs(EC) > 0
+    @tensoropt begin
+      rR2b[A,B,I,J] := xAB[A,C] * T2b[C,B,I,J]
+      rR2b[A,B,I,J] -= xIJ[K,I] * T2b[A,B,K,J]
+      R2b[A,B,I,J] += rR2b[A,B,I,J] + rR2b[B,A,J,I]
+    end
+    rR2b = nothing
+    @tensoropt begin
+      R2ab[a,B,i,J] -= xij[k,i] * T2ab[a,B,k,J]
+      R2ab[a,B,i,J] -= xIJ[K,J] * T2ab[a,B,i,K]
+      R2ab[a,B,i,J] += xab[a,c] * T2ab[c,B,i,J]
+      R2ab[a,B,i,J] += xAB[B,C] * T2ab[a,C,i,J]
+    end
+  end
+  xij, xIJ, xab, xAB = nothing, nothing, nothing, nothing
+  #ph-ab-ladder
+  if n_occb_orbs(EC) > 0
+    d_vOvO = load(EC,"d_vOvO")
+    @tensoropt R2ab[a,B,i,J] -= d_vOvO[a,K,c,J] * T2ab[c,B,i,K]
+    d_vOvO = nothing
+    d_oVoV = load(EC,"d_oVoV")
+    @tensoropt R2ab[a,B,i,J] -= d_oVoV[k,B,i,C] * T2ab[a,C,k,J]
+    d_oVoV = nothing
+  end
+
+  #ring terms
+  A_d_voov = load(EC,"d_voov") - permutedims(load(EC,"d_vovo"),(1,2,4,3))
+  @tensoropt begin
+    rR2a[a,b,i,j] := A_d_voov[b,k,j,c] * T2a[a,c,i,k]
+    R2ab[a,B,i,J] += A_d_voov[a,k,i,c] * T2ab[c,B,k,J]
+  end
+  A_d_voov = nothing
+  d_vOoV = load(EC,"d_vOoV")
+  @tensoropt begin
+    rR2a[a,b,i,j] += d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
+    R2ab[a,B,i,J] += d_vOoV[a,K,i,C] * T2b[B,C,J,K]
+  end
+  d_vOoV = nothing
+  @tensoropt R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i] - rR2a[a,b,j,i] - rR2a[b,a,i,j]
+  rR2a = nothing
+  if n_occb_orbs(EC) > 0
+    A_d_VOOV = load(EC,"d_VOOV") - permutedims(load(EC,"d_VOVO"),(1,2,4,3))
+    @tensoropt begin
+      rR2b[A,B,I,J] := A_d_VOOV[B,K,J,C] * T2b[A,C,I,K]
+      R2ab[a,B,i,J] += A_d_VOOV[B,K,J,C] * T2ab[a,C,i,K]
+    end
+    A_d_VOOV = nothing
+    d_oVvO = load(EC,"d_oVvO")
+    @tensoropt begin
+      rR2b[A,B,I,J] += d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
+      R2ab[a,B,i,J] += d_oVvO[k,B,c,J] * T2a[a,c,i,k]
+    end
+    d_oVvO = nothing
+    @tensoropt R2b[A,B,I,J] += rR2b[A,B,I,J] + rR2b[B,A,J,I] - rR2b[A,B,J,I] - rR2b[B,A,I,J]
+    rR2b = nothing
+  end
+
+  if tworef || fixref
+    # 2D-CC assumes open-shell singlet reference morba and norbb occupied in Φ^A and morbb and norba in Φ^B.
+    @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "2D-CCSD needs two open-shell alpha beta orbitals"
+    morba, norbb, morbb, norba = active_orbitals(EC)
+    if tworef
+      activeorbs = (morba, norbb, morbb, norba)
+      occcorea = collect(1:length(SP['o']))
+      occcoreb = collect(1:length(SP['O']))
+      filter!(x -> x != morba, occcorea)
+      filter!(x -> x != norbb, occcoreb)
+      occcore = (occcorea, occcoreb)
+      virtualsa = collect(1:length(SP['v']))
+      virtualsb = collect(1:length(SP['V']))
+      filter!(x -> x != norba, virtualsa)
+      filter!(x -> x != morbb, virtualsb)
+      virtuals = (virtualsa, virtualsb)
+      W = R2ab[norba,morbb,morba,norbb]
+      R2ab[norba,morbb,morba,norbb] = 0.0
+      if length(T1a) > 0
+        M1a = calc_M1a(occcore, virtuals, T1a, T1b, T2b, T2ab, activeorbs)
+        M1b = calc_M1b(occcore, virtuals, T1a, T1b, T2a, T2ab, activeorbs)
+        @tensoropt R1a[a,i] += M1a[a,i] * W
+        @tensoropt R1b[a,i] += M1b[a,i] * W
+      end
+      if !isempty(occcorea) && !isempty(occcoreb)
+        M2a = calc_M2a(occcore, virtuals, T1a, T1b, T2b, T2ab, activeorbs)
+        M2b = calc_M2b(occcore, virtuals, T1a, T1b, T2a, T2ab, activeorbs)
+        @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
+        @tensoropt R2b[a,b,i,j] += M2b[a,b,i,j] * W
+      end
+      M2ab = calc_M2ab(occcore, virtuals, T1a, T1b, T2a, T2b, T2ab, activeorbs)
+      @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
+      save!(EC,"2d_ccsd_W",[W])
+    elseif fixref
+      R2ab[norba,morbb,morba,norbb] = 0
+    end
+  end
+  return R1a, R1b, R2a, R2b, R2ab
+end
+
+function active_orbitals(EC::ECInfo)
+  SP = EC.space
+  @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "Assumed two open-shell alpha beta orbitals here."
+  morb = setdiff(SP['o'],SP['O'])[1]
+  norb = setdiff(SP['O'],SP['o'])[1]
+  morba = findfirst(isequal(morb),SP['o'])
+  norbb = findfirst(isequal(norb),SP['O'])
+  morbb = findfirst(isequal(morb),SP['V'])
+  norba = findfirst(isequal(norb),SP['v'])
+  return morba,norbb,morbb,norba
+end
+
+function calc_M1a(occcore, virtuals, T1a, T1b, T2b, T2ab, activeorbs)
+  morba, norbb, morbb, norba = activeorbs
+  occcorea, occcoreb = occcore
+  virtualsa, virtualsb = virtuals
+  internalT1a = T1a[norba,morba]
+  M1 = zeros(Float64,size(T1a))
+  if !isempty(occcorea) && !isempty(occcoreb)
+    @tensoropt M1[norba,occcorea][i] += T2ab[norba,morbb,morba,occcoreb][i]
+    @tensoropt M1[norba,occcorea][i] += internalT1a * T1b[morbb,occcoreb][i]
+    @tensoropt M1[virtualsa,occcorea][a,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a]
+    @tensoropt M1[virtualsa,occcorea][a,i] += internalT1a * T2b[morbb,virtualsb,occcoreb,norbb][a,i]
+    @tensoropt M1[virtualsa,occcorea][a,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i]
+    @tensoropt M1[virtualsa,occcorea][a,i] += internalT1a * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
+  end
+  @tensoropt M1[virtualsa,morba][a] -= T2ab[norba,virtualsb,morba,norbb][a]
+  @tensoropt M1[virtualsa,morba][a] -= internalT1a * T1b[virtualsb,norbb][a]
+  M1[norba,morba] += internalT1a
+  return M1
+end
+
+function calc_M1b(occcore, virtuals, T1a, T1b, T2a, T2ab, activeorbs)
+  morba, norbb, morbb, norba = activeorbs
+  occcorea, occcoreb = occcore
+  virtualsa, virtualsb = virtuals
+  M1 = zeros(Float64,size(T1b))
+  internalT1b = T1b[morbb,norbb]
+  if !isempty(occcorea) && !isempty(occcoreb)
+    @tensoropt M1[morbb,occcoreb][i] += T2ab[norba,morbb,occcorea,norbb][i]
+    @tensoropt M1[morbb,occcoreb][i] += internalT1b * T1a[norba,occcorea][i]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += internalT1b * T2a[norba,virtualsa,occcorea,morba][a,i]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += internalT1b * T1a[virtualsa,morba][a] * T1a[norba,occcorea][i]
+  end
+  @tensoropt M1[virtualsb,norbb][a] -= T2ab[virtualsa,morbb,morba,norbb][a]
+  @tensoropt M1[virtualsb,norbb][a] -= internalT1b * T1a[virtualsa,morba][a]
+  M1[morbb,norbb] += internalT1b
+  return M1
+end
+
+function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
+  morba, norbb, morbb, norba = activeorbs
+  occcorea, occcoreb = occcore
+  virtualsa, virtualsb = virtuals
+  M2 = zeros(Float64,size(T2b))
+  if length(T1a) > 0
+    internalT1a = T1a[norba,morba]
+    internalT1b = T1b[morbb,norbb]
+    @tensoropt TT1a[a,i] := T1a[virtualsa,occcorea][a,i] - T1b[virtualsb,occcoreb][a,i]
+    @tensoropt TT1b[a,i] := T1b[virtualsb,occcoreb][a,i] - T1a[virtualsa,occcorea][a,i]
+
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1a[a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * TT1a[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * TT1a[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1a[a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= internalT1a * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += internalT1a * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1a[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * TT1a[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,norbb][a] * TT1a[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1a[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += internalT1a * T2b[virtualsb,virtualsb,norbb,occcoreb][b,a,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= internalT1a * T2b[virtualsb,virtualsb,norbb,occcoreb][b,a,i]
+  
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1a[b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][j] * T2ab[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][j] * T2ab[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][j] * T2ab[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][j] * T2ab[norba,virtualsb,morba,occcoreb][b,i]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1b * TT1b[a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1b * TT1b[a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1b * TT1b[a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= internalT1b * TT1b[a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1a * TT1b[a,i] * T2b[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1a * TT1b[a,i] * T2b[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1a * TT1b[a,i] * T2b[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= internalT1a * TT1b[a,i] * T2b[morbb,virtualsb,norbb,occcoreb][b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1a * T1b[morbb,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1a * T1b[morbb,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+    
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1a * T1b[virtualsb,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1a * T1b[virtualsb,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    
+    @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= internalT1a * TT1b[a,i]
+    @tensoropt M2[norba,virtualsa,occcorea,morba][a,i] += internalT1a * TT1b[a,i]
+    @tensoropt M2[virtualsa,norba,morba,occcorea][a,i] += internalT1a * TT1b[a,i]
+    @tensoropt M2[norba,virtualsa,morba,occcorea][a,i] -= internalT1a * TT1b[a,i]
+  end
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+
+  @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[virtualsa,norba,morba,occcorea][a,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[norba,virtualsa,occcorea,morba][a,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[norba,virtualsa,morba,occcorea][a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  return M2
+end
+
+function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
+#NOTE that we intentionally unpack in different order to reuse code from calc_M2a as much as possible
+# morba, norbb, morbb, norba = activeorbs
+  norbb, morba, norba, morbb = activeorbs
+  occcoreb, occcorea = occcore
+  virtualsb, virtualsa = virtuals
+#ENDNOTE
+  P12 = (2,1,4,3)
+  M2 = zeros(Float64,size(T2a))
+  if length(T1a) > 0
+    internalT1a = T1a[morbb,norbb]
+    internalT1b = T1b[norba,morba]
+    @tensoropt TT1a[a,i] := T1a[virtualsb,occcoreb][a,i] - T1b[virtualsa,occcorea][a,i]
+    @tensoropt TT1b[a,i] := T1b[virtualsa,occcorea][a,i] - T1a[virtualsb,occcoreb][a,i]
+
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= internalT1b * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += internalT1b * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += internalT1b * T2a[virtualsb,virtualsb,norbb,occcoreb][b,a,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= internalT1b * T2a[virtualsb,virtualsb,norbb,occcoreb][b,a,i]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * TT1b[b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
+    
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T1a[virtualsb,norbb][a] * T1a[morbb,occcoreb][j] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T1a[virtualsb,norbb][a] * T1a[morbb,occcoreb][j] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T1a[virtualsb,norbb][a] * T1a[morbb,occcoreb][j] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T1a[virtualsb,norbb][a] * T1a[morbb,occcoreb][j] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,i]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1a * TT1a[a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1a * TT1a[a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1a * TT1a[a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= internalT1a * TT1a[a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1b * TT1a[a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1b * TT1a[a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1b * TT1a[a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= internalT1b * TT1a[a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1b * T1a[morbb,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1b * T1a[morbb,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1b * T1a[virtualsb,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1b * T1a[virtualsb,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+
+    @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= internalT1b * TT1a[a,i]
+    @tensoropt M2[norba,virtualsa,occcorea,morba][a,i] += internalT1b * TT1a[a,i]
+    @tensoropt M2[virtualsa,norba,morba,occcorea][a,i] += internalT1b * TT1a[a,i]
+    @tensoropt M2[norba,virtualsa,morba,occcorea][a,i] -= internalT1b * TT1a[a,i]
+  end
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+
+  @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[virtualsa,norba,morba,occcorea][a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[norba,virtualsa,occcorea,morba][a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[norba,virtualsa,morba,occcorea][a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
+  return M2
+end
+
+function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
+  morba, norbb, morbb, norba = activeorbs
+  occcorea, occcoreb = occcore
+  virtualsa, virtualsb = virtuals
+  M2 = zeros(Float64,size(T2ab))
+  # @assert isapprox(T2a[norba,virtualsa,morba,occcorea],-T2a[virtualsa,norba,morba,occcorea];atol=1.e-8)
+  # @assert isapprox(T2a[norba,virtualsa,morba,occcorea],-T2a[norba,virtualsa,occcorea,morba];atol=1.e-8)
+  # @assert isapprox(T2b[morbb,virtualsb,norbb,occcoreb],-T2b[virtualsb,morbb,norbb,occcoreb];atol=1.e-8)
+  # @assert isapprox(T2b[morbb,virtualsb,norbb,occcoreb],-T2b[morbb,virtualsb,occcoreb,norbb];atol=1.e-8)
+  if length(T1a) > 0
+    internalT1a = T1a[norba,morba]
+    internalT1b = T1b[morbb,norbb]
+    @tensoropt TT1a[a,i] := T1a[virtualsa,occcorea][a,i] - T1b[virtualsb,occcoreb][a,i]
+    @tensoropt TT1b[a,i] := T1b[virtualsb,occcoreb][a,i] - T1a[virtualsa,occcorea][a,i]
+    @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
+    @tensoropt T2tb[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
+    @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,morbb,occcorea,norbb][i] * TT1a[a,j]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T1b[virtualsb,norbb][a]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2b[morbb,virtualsb,occcoreb,norbb][a,j] * T1a[norba,occcorea][i]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += internalT1a * T2ab[virtualsa,morbb,occcorea,occcoreb][a,j,i]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] += internalT1b * T2ab[norba,virtualsb,occcorea,occcoreb][a,i,j]
+
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * TT1a[b,i]
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2tab[virtualsa,virtualsb,morba,norbb][a,b] * T1b[morbb,occcoreb][i] 
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2b[morbb,virtualsb,occcoreb,norbb][b,i] * T1a[virtualsa,morba][a]
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] -= internalT1a * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] -= internalT1b * T2ab[virtualsa,virtualsb,morba,occcoreb][a,b,i]
+
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][j] * T1a[virtualsa,morba][b] * TT1a[a,i]
+
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][b] * T1a[norba,occcorea][j] * TT1a[a,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
+
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= internalT1a * TT1b[b,j] * T2b[virtualsb,morbb,norbb,occcoreb][a,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= internalT1b * TT1a[a,i] * T2a[norba,virtualsa,occcorea,morba][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += internalT1a * T1b[morbb,occcoreb][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += internalT1a * T1b[virtualsb,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += internalT1b * T1a[virtualsa,morba][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += internalT1b * T1a[norba,occcorea][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
+
+    @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
+    @tensoropt M2[norba,morbb,occcorea,norbb][i] += T1b[morbb,occcoreb][i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T2tab[virtualsa,virtualsb,morba,norbb][b,a]
+    @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
+    @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
+    @tensoropt M2[virtualsa,morbb,occcorea,norbb][a,i] += T2tb[morbb,virtualsb,occcoreb,norbb][a,i]
+    @tensoropt M2[virtualsa,morbb,morba,occcoreb][a,i] += T2tab[norba,virtualsb,occcorea,norbb][a,i]
+    @tensoropt M2[norba,virtualsb,occcorea,norbb][a,i] += T2tab[virtualsa,morbb,morba,occcoreb][a,i]
+    if !isempty(occcorea) && !isempty(occcoreb)
+      @tensoropt M2[norba,virtualsb,morba,norbb][a] -= T1a[virtualsa,morba][a]
+      @tensoropt M2[virtualsa,morbb,morba,norbb][a] -= T1b[virtualsb,norbb][a]
+      @tensoropt M2[virtualsa,virtualsb,morba,norbb][a,b] -= T2tab[virtualsa,virtualsb,morba,norbb][b,a]
+    end
+  end
+  if !isempty(occcorea) && !isempty(occcoreb)
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,occcorea,norbb][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[virtualsa,morbb,morba,norbb][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2a[norba,virtualsa,morba,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T2ab[virtualsa,morbb,occcorea,norbb][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T2ab[virtualsa,morbb,morba,occcoreb][b,i]
+  end
+  return M2
+end
+
+"""
+    calc_cc(EC::ECInfo, method::ECMethod)
+
+  Calculate coupled cluster amplitudes.
+
+  Exact specification of the method is given by `method`.
+"""
+function calc_cc(EC::ECInfo, method::ECMethod)
+  dc = (method.theory == "DC")
+  tworef = has_prefix(method, "2D")
+  fixref = (has_prefix(method, "FRS") || has_prefix(method, "FRT"))
+  restrict = has_prefix(method, "R")
+  print_info(method_name(method))
+  Amps, exc_ranges = starting_amplitudes(EC, method)
+  singles, doubles, triples = exc_ranges[1:3]
+  if is_unrestricted(method) || has_prefix(method, "R")
+    @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4)
+  else
+    @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1)
+  end
+  T2αβ = last(doubles)
+  diis = Diis(EC)
 
-  println("Iter     SqNorm      Energy      DE          Res         Time")
   NormR1 = 0.0
   NormT1 = 0.0
   NormT2 = 0.0
-  R1 = nothing
+  do_sing = (method.exclevel[1] == :full)
   Eh = 0.0
+  En1 = 0.0
+  Eias = 0.0
+  converged = false
   t0 = time_ns()
-  for it in 1:EC.maxit
+  println("Iter     SqNorm      Energy      DE          Res         Time")
+  for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    R1, R2 = calc_ccsd_resid(EC,T1,T2,dc)
-    t1 = print_time(EC,t1,"residual",2)
-    NormT2 = calc_doubles_norm(T2)
-    NormR2 = calc_doubles_norm(R2)
-    Eh = calc_hylleraas(EC,T1,T2,R1,R2)
-    T2 += update_doubles(EC,R2)
-    if isnothing(T1)
-      T2, = perform(diis,[T2],[R2])
-      En = 0.0
-    else
-      NormT1 = calc_singles_norm(T1)
-      NormR1 = calc_singles_norm(R1)
-      T1 += update_singles(EC,R1)
-      T1,T2 = perform(diis,[T1,T2],[R1,R2])
-      En = calc_singles_energy(EC, T1)
+    Res = calc_ccsd_resid(EC, Amps...; dc, tworef, fixref)
+    if restrict
+      spin_project!(EC, Res...)
+    end
+    t1 = print_time(EC, t1, "residual", 2)
+    NormT2 = calc_doubles_norm(Amps[doubles]...)
+    NormR2 = calc_doubles_norm(Res[doubles]...)
+    Eh = calc_hylleraas(EC, Amps..., Res...)
+    update_doubles!(EC, Amps[doubles]..., Res[doubles]...)
+    if has_prefix(method, "FRS")
+      morba, norbb, morbb, norba = active_orbitals(EC)
+      Amps[T2αβ][norba,morbb,morba,norbb] = 1.0
+    elseif has_prefix(method, "FRT")
+      morba, norbb, morbb, norba = active_orbitals(EC)
+      Amps[T2αβ][norba,morbb,morba,norbb] = -1.0
+    elseif has_prefix(method, "2D") && do_sing
+      morba, norbb, morbb, norba = active_orbitals(EC)
+      T1α = first(singles)
+      T1β = last(singles)
+      W = load(EC,"2d_ccsd_W")[1]
+      Eias = - W * Amps[T1α][norba,morba] * Amps[T1β][morbb,norbb]
+    end
+    if do_sing
+      NormT1 = calc_singles_norm(Amps[singles]...)
+      NormR1 = calc_singles_norm(Res[singles]...)
+      update_singles!(EC, Amps[singles]..., Res[singles]...)
+    end
+    if restrict
+      spin_project!(EC, Amps...)
     end
-    En += calc_doubles_energy(EC,T2)
+    Amps = perform(diis, Amps, Res)
+    if do_sing
+      save_current_singles(EC, Amps[singles]...)
+      En1 = calc_singles_energy(EC, Amps[singles]...)
+    end
+    save_current_doubles(EC, Amps[doubles]...)
+    En2 = calc_doubles_energy(EC, Amps[doubles]...)
+    En = En1 + En2
     ΔE = En - Eh  
     NormR = NormR1 + NormR2
     NormT = 1.0 + NormT1 + NormT2
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
-    if NormR < EC.thr
+    flush(stdout)
+    if NormR < EC.options.cc.thr
+      converged = true
       break
     end
   end
+  if !converged
+    println("WARNING: CC iterations did not converge!")
+  end
+  if do_sing
+    try2save_singles!(EC, Amps[singles]...)
+  end
+  try2save_doubles!(EC, Amps[doubles]...)
   println()
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
+  flush(stdout)
+  if has_prefix(method, "2D") && do_sing
+    return Eh+Eias
+  else
+    return Eh
+  end
+end
+
+""" 
+    calc_ccsdt(EC::ECInfo, useT3=false, cc3=false)
+
+  Calculate decomposed closed-shell DC-CCSDT amplitudes.
+
+  If `useT3`: (T) amplitudes from a preceding calculations will be used as starting guess.
+  If cc3: calculate CC3 amplitudes.
+"""
+function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false)
+  if cc3
+    print_info("CC3")
+  else
+    print_info("DC-CCSDT")
+  end
+  calc_integrals_decomposition(EC)
+  T1 = read_starting_guess4amplitudes(EC, 1)
+  T2 = read_starting_guess4amplitudes(EC, 2)
+  if useT3
+    calc_triples_decomposition(EC)
+  else
+    # calc_dressed_3idx(EC,zeros(size(T1)))
+    calc_dressed_3idx(EC, T1)
+    calc_triples_decomposition_without_triples(EC, T2)
+  end
+  diis = Diis(EC)
+
+  println("Iter     SqNorm      Energy      DE          Res         Time")
+  NormR1 = 0.0
+  NormT1 = 0.0
+  NormT2 = 0.0
+  NormT3 = 0.0
+  R1 = Float64[]
+  Eh = 0.0
+  t0 = time_ns()
+  for it in 1:EC.options.cc.maxit
+    t1 = time_ns()
+    #get dressed integrals
+    calc_dressed_3idx(EC, T1)
+    # test_dressed_ints(EC,T1) #DEBUG
+    t1 = print_time(EC, t1, "dressed 3-idx integrals", 2)
+    R1, R2 = calc_ccsd_resid(EC, T1, T2)
+    t1 = print_time(EC, t1, "ccsd residual", 2)
+    R1, R2 = add_to_singles_and_doubles_residuals(EC, R1, R2)
+    t1 = print_time(EC, t1, "R1(T3) and R2(T3)", 2)
+    calc_triples_residuals(EC, T1, T2, cc3)
+    t1 = print_time(EC, t1, "R3", 2)
+    NormT1 = calc_singles_norm(T1)
+    NormT2 = calc_doubles_norm(T2)
+    T3 = load(EC, "T_XXX")
+    NormT3 = calc_deco_triples_norm(T3)
+    NormR1 = calc_singles_norm(R1)
+    NormR2 = calc_doubles_norm(R2)
+    R3 = load(EC, "R_XXX")
+    NormR3 = calc_deco_triples_norm(R3)
+    Eh = calc_hylleraas(EC, T1, T2, R1, R2)
+    T1 += update_singles(EC, R1)
+    T2 += update_doubles(EC, R2)
+    T3 += update_deco_triples(EC, R3)
+    T1, T2, T3 = perform(diis, [T1,T2,T3], [R1,R2,R3])
+    save!(EC, "T_XXX", T3)
+    En = calc_singles_energy(EC, T1)
+    En += calc_doubles_energy(EC, T2)
+    ΔE = En - Eh
+    NormR = NormR1 + NormR2 + NormR3
+    NormT = 1.0 + NormT1 + NormT2 + NormT3
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
+    flush(stdout)
+    if NormR < EC.options.cc.thr
+      break
+    end
+  end
+  println()
+  @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f Sq.Norm of T3: %12.8f \n" NormT1 NormT2 NormT3
+  println()
+  flush(stdout)
+  
   return Eh
 end
 
+"""
+    add_to_singles_and_doubles_residuals(EC, R1, R2)
+
+  Add contributions from triples to singles and doubles residuals.
+"""
+function add_to_singles_and_doubles_residuals(EC, R1, R2)
+  SP = EC.space
+  ooPfile, ooP = mmap(EC, "d_ooL")
+  ovPfile, ovP = mmap(EC, "d_ovL")
+  Txyz = load(EC, "T_XXX")
+  
+  U = load(EC, "C_voX")
+  # println(size(U))
+
+  @tensoropt Boo[i,j,P,X] := ovP[i,a,P] * U[a,j,X]
+  @tensoropt A[P,X] := Boo[i,i,P,X] 
+  @tensoropt BBU[Z,d,j] := (ovP[j,c,P] * ovP[k,d,P]) * U[c,k,Z]
+  @tensoropt R1[a,i] += U[a,i,X] *(Txyz[X,Y,Z] *( 2.0*A[P,Y] * A[P,Z] - Boo[j,k,P,Z] * Boo[k,j,P,Y] ))
+  @tensoropt R1[a,i] -= U[a,j,Y] *( 2.0*Boo[j,i,P,X]*(Txyz[X,Y,Z] * A[P,Z]) - Txyz[X,Y,Z] *(U[d,i,X]*BBU[Z,d,j] ))
+
+  BBU = nothing
+
+  @tensoropt Bov[i,a,P,X] := ooP[j,i,P] * U[a,j,X]
+  vvPfile, vvP = mmap(EC, "d_vvL")
+  @tensoropt Bvo[a,i,P,X] := vvP[a,b,P] * U[b,i,X]
+  close(vvPfile)
+  vvP = nothing
+  dfock = load(EC, "df_mm")
+  fov = dfock[SP['o'], SP['v']]
+  # R2[abij] = RR2[abij] + RR2[baji]  
+  @tensoropt RR2[a,b,i,j] := U[a,i,X] * (U[b,j,Y] * (Txyz[X,Y,Z] * (fov[k,c]*U[c,k,Z])) - (Txyz[X,Y,Z] * U[b,k,Z])* (fov[k,c]*U[c,j,Y]))
+  @tensoropt RR2[a,b,i,j] += 2.0*U[b,j,Y] * ((Bvo[a,i,P,Z] - Bov[i,a,P,Z])*(Txyz[X,Y,Z] * A[P,X]))
+  @tensoropt RR2[a,b,i,j] += (Bov[i,a,P,Z]  - Bvo[a,i,P,Z])*(Boo[k,j,P,Y] * (Txyz[X,Y,Z] * U[b,k,X]))
+  @tensoropt RR2[a,b,i,j] -= U[b,j,Z] * (Txyz[X,Y,Z] * (Bvo[a,k,P,X] * Boo[k,i,P,Y] - U[a,k,Y] * (Bov[i,c,P,X] * ovP[k,c,P])))
+  @tensoropt R2[a,b,i,j] += RR2[a,b,i,j] + RR2[b,a,j,i]
+  close(ovPfile)
+  close(ooPfile)
+
+  return R1,R2
+end
+
+
+"""
+    calc_triples_decomposition_without_triples(EC::ECInfo, T2)
+
+  Decompose ``T^{ijk}_{abc}`` as ``U^{iX}_a U^{jY}_b U^{kZ}_c T_{XYZ}`` 
+  without explicit calculation of ``T^{ijk}_{abc}``.
+
+  Compute perturbative ``T^i_{aXY}`` and decompose ``D^{ij}_{ab} = (T^i_{aXY} T^j_{bXY})`` to get ``U^{iX}_a``.
+"""
+function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
+  println("T^ijk_abc-free-decomposition")
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+
+  # first approx for U^iX_a from doubles decomposition
+  tol2 = EC.options.cc.ampsvdtol*EC.options.cc.ampsvdfac
+  UaiX = svd_decompose(reshape(permutedims(T2, (1,3,2,4)), (nocc*nvirt, nocc*nvirt)), nvirt, nocc, tol2)
+  ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  D2 = calc_4idx_T3T3_XY(EC, T2, UaiX, ϵX) 
+  # use tol^2 because D2 = (T3)^2
+  UaiX = svd_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
+  # UaiX = eigen_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
+  ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  save!(EC, "e_X", ϵX)
+  #display(UaiX)
+  naux = length(ϵX)
+  save!(EC,"C_voX",UaiX)
+  # TODO: calc starting guess for T3_XYZ from T2 and UvoX
+  save!(EC,"T_XXX",zeros(naux, naux, naux))
+end
+
+"""
+    calc_triples_decomposition(EC::ECInfo)
+
+  Decompose ``T^{ijk}_{abc}`` as ``U^{iX}_a U^{jY}_b U^{kZ}_c T_{XYZ}``.
+"""
+function calc_triples_decomposition(EC::ECInfo)
+  println("T^ijk_abc-decomposition")
+  use_svd = true 
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+
+  Triples_Amplitudes = zeros(nvirt, nocc, nvirt, nocc, nvirt, nocc)
+  t3file, T3 = mmap(EC, "T_vvvooo")
+  trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
+  for ijk in axes(T3,4)
+    i,j,k = Tuple(trippp[ijk])                                            #trippp is giving the indices according to the joint index ijk as a tuple
+    Triples_Amplitudes[:,i,:,j,:,k] = T3[:,:,:,ijk]
+    Triples_Amplitudes[:,j,:,i,:,k] = permutedims(T3[:,:,:,ijk],(2,1,3))
+    Triples_Amplitudes[:,i,:,k,:,j] = permutedims(T3[:,:,:,ijk],(1,3,2))
+    Triples_Amplitudes[:,k,:,j,:,i] = permutedims(T3[:,:,:,ijk],(3,2,1))
+    Triples_Amplitudes[:,j,:,k,:,i] = permutedims(T3[:,:,:,ijk],(2,3,1))
+    Triples_Amplitudes[:,k,:,i,:,j] = permutedims(T3[:,:,:,ijk],(3,1,2))
+  end
+  close(t3file)
+  if use_svd
+    UaiX = svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol)
+  else
+    naux = nvirt * 2 
+    UaiX = iter_svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, naux)
+  end
+  ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  save!(EC, "e_X", ϵX)
+  #display(UaiX)
+  save!(EC,"C_voX",UaiX)
+
+  @tensoropt begin
+    T3_decomp_starting_guess[X,Y,Z] := (((Triples_Amplitudes[a,i,b,j,c,k] * UaiX[a,i,X]) * UaiX[b,j,Y]) * UaiX[c,k,Z])
+  end
+  save!(EC,"T_XXX",T3_decomp_starting_guess)
+  #display(T3_decomp_starting_guess)
+
+  # @tensoropt begin
+  #  T3_decomp_check[a,i,b,j,c,k] := T3_decomp_starting_guess[X,Y,Z] * UaiX2[a,i,X] * UaiX2[b,j,Y] * UaiX2[c,k,Z]
+  # end
+  # test_calc_pertT_from_T3(EC,T3_decomp_check)
+end
+
+"""
+    calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
+
+  Calculate ``D^{ij}_{ab} = T^i_{aXY} T^j_{bXY}`` using half-decomposed imaginary-shifted perturbative triple amplitudes 
+  ``T^i_{aXY}`` from `T2` (and `UvoX`)
+"""
+function calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
+  voPfile, voP = mmap(EC, "d_voL")
+  ooPfile, ooP = mmap(EC, "d_ooL")
+  vvPfile, vvP = mmap(EC, "d_vvL")
+
+  @tensoropt TXai[X,a,i] := UvoX[b,j,X] * T2[a,b,i,j]
+  @tensoropt dU[P,X] := voP[c,k,P] * UvoX[c,k,X]
+
+  @tensoropt RR[X,Y,a,i] := ((TXai[X,c,j] * vvP[b,c,P]) * UvoX[b,j,Y]) * voP[a,i,P]
+  @tensoropt RR[X,Y,a,i] -= ((TXai[X,b,l] * ooP[l,j,P]) * UvoX[b,j,Y]) * voP[a,i,P]
+  @tensoropt ddUv[a,d,X] := vvP[a,d,P] * dU[P,X]
+  @tensoropt ddUo[l,j,X] := ooP[l,j,P] * dU[P,X]
+  @tensoropt RR[X,Y,a,i] += ddUv[a,d,X] * TXai[Y,d,i]
+  @tensoropt RR[X,Y,a,i] -= ddUo[l,i,X] * TXai[Y,a,l]
+  TXai = nothing
+  dU = nothing
+  @tensoropt ddUU[X,Y,d,l] := ddUv[a,d,X] * UvoX[a,l,Y]
+  @tensoropt ddUU[X,Y,d,l] -= ddUo[l,i,X] * UvoX[d,i,Y]
+  @tensoropt RR[X,Y,a,i] += ddUU[X,Y,d,l] * T2[a,d,i,l]
+  ddUU = nothing
+  @tensoropt R[X,Y,a,i] := RR[X,Y,a,i] + RR[Y,X,a,i]
+  RR = nothing
+  close(voPfile)
+  close(ooPfile)
+  close(vvPfile)
+  ϵo, ϵv = orbital_energies(EC)
+  shifti = EC.options.cc.deco_ishiftt
+  if shifti > 1.e-10
+    # imaginary-shifted triples
+    for I ∈ CartesianIndices(R)
+      X,Y,a,i = Tuple(I)
+      den = ϵX[X] + ϵX[Y] + ϵv[a] - ϵo[i]
+      R[I] *= -den/(den^2 + shifti)
+    end
+  else
+    for I ∈ CartesianIndices(R)
+      X,Y,a,i = Tuple(I)
+      R[I] /= -(ϵX[X] + ϵX[Y] + ϵv[a] - ϵo[i])
+    end
+  end
+  nocc = n_occ_orbs(EC)
+  naux = length(ϵX)
+  # @tensoropt T3_decomp_check[a,i,b,j,c,k] := R[X,Y,a,i] * UvoX[c,k,X] * UvoX[b,j,Y]
+  # for i = 1:nocc
+  #   T3_decomp_check[:,i,:,i,:,i] .= 0.0
+  # end
+  # test_calc_pertT_from_T3(EC,T3_decomp_check)
+  @tensoropt D2[a,i,b,j] := R[X,Y,a,i] * R[X,Y,b,j]
+  # remove T^iii contributions from D2
+  UU = zeros(naux,naux,nocc)
+  for i = 1:nocc
+    @tensoropt UU[:,:,i][X,Y] = UvoX[:,i,:][a,X] * UvoX[:,i,:][a,Y]
+  end
+  TUU4i = zeros(naux,naux,size(UvoX,1))
+  ΔD2 = zeros(size(D2,1),size(D2,3))
+  for i = 1:nocc
+    @tensoropt TUU4i[X',Y',a] = (R[:,:,:,i][X,Y,a] * UU[:,:,i][X,X']) * UU[:,:,i][Y,Y']
+    for j = 1:nocc
+      @tensoropt ΔD2[a,b] = TUU4i[X,Y,a] * R[:,:,:,j][X,Y,b]
+      @tensoropt D2[:,i,:,j][a,b] -= ΔD2[a,b]
+      if i != j
+        @tensoropt D2[:,j,:,i][b,a] -= ΔD2[a,b]
+      end
+    end
+  end
+  # display(D2)
+  return D2
+end
+
+"""
+    calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
+
+  Calculate decomposed triples DC-CCSDT or CC3 residuals.
+"""
+function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
+  t1 = time_ns()
+  UvoX = load(EC, "C_voX")
+  #display(UvoX)
+
+  #load decomposed amplitudes
+  T3_XYZ = load(EC, "T_XXX")
+  #display(T3_XYZ)
+
+  #load df coeff
+  ovPfile, ovP = mmap(EC, "d_ovL")
+  voPfile, voP = mmap(EC, "d_voL")
+  ooPfile, ooP = mmap(EC, "d_ooL")
+  vvPfile, vvP = mmap(EC, "d_vvL")
+
+  #load dressed fock matrices
+  SP = EC.space
+  dfock = load(EC, "df_mm")    
+  dfoo = dfock[SP['o'], SP['o']]
+  dfov = dfock[SP['o'], SP['v']]
+  dfvv = dfock[SP['v'], SP['v']]
+  
+  @tensoropt Thetavirt[b,d,Z] := vvP[b,d,Q] * (voP[c,k,Q] * UvoX[c,k,Z]) #virt1
+  @tensoropt Thetavirt[b,d,Z] += UvoX[c,k,Z] * (T2[c,b,l,m] * (ooP[l,k,Q] * ovP[m,d,Q])) #virt3
+  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (T2[b,e,l,k] * (UvoX[c,k,Z] * vvP[c,e,Q])) #virt6
+  t1 = print_time(EC, t1, "1 Theta terms in R3(T3)", 2)
+  
+  @tensoropt Thetaocc[l,j,Z] := ooP[l,j,Q] * (voP[c,k,Q] * UvoX[c,k,Z]) #occ1
+  @tensoropt Thetaocc[l,j,Z] -= UvoX[c,k,Z] * (T2[c,d,m,j] * (ovP[l,d,Q] * ooP[m,k,Q])) #occ4
+  @tensoropt Thetaocc[l,j,Z] += UvoX[c,k,Z] * (T2[d,e,k,j]* (ovP[l,e,Q] * vvP[c,d,Q])) #occ5
+  t1 = print_time(EC, t1, "2 Theta terms in R3(T3)", 2)
+  if !cc3
+    @tensoropt BooQX[i,j,Q,X] := ovP[i,a,Q] * UvoX[a,j,X]
+    @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UvoX[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X'])) #virt9
+    @tensoropt Thetaocc[l,j,Z] -= 0.5 * T3_XYZ[X',Z,Z'] * (BooQX[l,m,Q,X'] * BooQX[m,j,Q,Z']) #occ8
+    BooQX = nothing
+    t1 = print_time(EC, t1, "3 Theta terms in R3(T3)", 2)
+
+    @tensoropt A[Q,X] := ovP[i,a,Q] * UvoX[a,i,X]
+    @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UvoX[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X'])) #virt7
+    @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UvoX[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))   #occ6
+    A = nothing
+    t1 = print_time(EC, t1, "4 Theta terms in R3(T3)", 2)
+
+    @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UvoX[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UvoX[c,m,X'] * UvoX[c,k,Z])))
+    @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UvoX[b,l,Z'] * IntermediateTheta[Q,Z',Z]) #virt8
+    @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UvoX[d,j,Z'] * IntermediateTheta[Q,Z',Z]) #occ7
+    IntermediateTheta = nothing
+    t1 = print_time(EC, t1, "5 Theta terms in R3(T3)", 2)
+  end
+
+  @tensoropt TaiX[a,i,X] := UvoX[b,j,X] * T2[a,b,i,j]
+  @tensoropt TStrich[a,i,X] := 2* TaiX[a,i,X] - UvoX[b,j,X] * T2[b,a,i,j] 
+  @tensoropt Thetavirt[b,d,Z] += vvP[b,d,Q] * (ovP[l,e,Q] * TStrich[e,l,Z]) #virt4
+  @tensoropt Thetaocc[l,j,Z] += ooP[l,j,Q] * (ovP[m,d,Q] * TStrich[d,m,Z]) #occ2
+  TStrich = nothing
+  t1 = print_time(EC, t1, "6 Theta terms in R3(T3)", 2)
+
+  @tensoropt Thetavirt[b,d,Z] -= dfov[l,d] * TaiX[b,l,Z] #virt2
+  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (vvP[b,e,Q] * TaiX[e,l,Z]) #virt5
+  @tensoropt Thetaocc[l,j,Z] -= ooP[m,j,Q] * (ovP[l,d,Q] * TaiX[d,m,Z]) #occ3
+  t1 = print_time(EC, t1, "7 Theta terms in R3(T3)", 2)
+  
+  @tensoropt Term1[X,Y,Z] := (TaiX[b,l,X] * Thetaocc[l,j,Z] - Thetavirt[b,d,Z] * TaiX[d,j,X]) * UvoX[b,j,Y]
+  Thetaocc = nothing
+  Thetavirt = nothing
+  TaiX = nothing
+  t1 = print_time(EC, t1, "Theta terms in R3(T3)", 2)
+
+  @tensoropt R3decomp[X,Y,Z] := Term1[X,Y,Z] + Term1[Y,X,Z] + Term1[X,Z,Y] + Term1[Z,Y,X] + Term1[Z,X,Y] + Term1[Y,Z,X]
+  Term1 = nothing
+  t1 = print_time(EC, t1, "Symmetrization of Theta terms in R3(T3)", 2)
+
+
+  @tensor TTilde[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
+  if cc3
+    @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UvoX[a,l,X'] * (dfoo[l,i]  * UvoX[a,i,X])) #1
+    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UvoX[a,i,X] *( dfvv[a,d] * UvoX[d,i,X'])) #2
+  else
+    @tensoropt Intermediate1Term2[l,d,m,e] := ovP[l,d,P] * ovP[m,e,P]
+    @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UvoX[a,l,X'] * ( (dfoo[l,i] + 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[d,e,i,m]) * UvoX[a,i,X])) #1
+    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UvoX[a,i,X] *( (dfvv[a,d] - 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[a,e,l,m]) * UvoX[d,i,X'])) #2
+    Intermediate1Term2 = nothing
+    t1 = print_time(EC, t1, "1 Chi terms in R3(T3)", 2)
+    @tensoropt Term2[X,Y,Z] += (UvoX[a,i,X] * ((ooP[l,i,P] * vvP[a,d,P]) * UvoX[d,l,X'])) * (T3_XYZ[X',Y',Z] * (UvoX[b,j,Y] * UvoX[b,j,Y'])) #3
+    @tensoropt Term2[X,Y,Z] -= 2* (T3_XYZ[X',Y,Z] *((voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m]) * UvoX[a,i,X]) * (ovP[l,d,P] * UvoX[d,l,X'])) #4
+    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X,Y',Z'] * (((UvoX[c,k,Z] * UvoX[c,m,Z']) * ooP[m,k,P]) * (UvoX[b,j,Y] * (ooP[l,j,P] * UvoX[b,l,Y']))) #5
+    @tensoropt Intermediate2Term2[Y,Y',P] :=  UvoX[b,j,Y] * (vvP[b,d,P] * UvoX[d,j,Y'])
+    @tensoropt Intermediate3Term2[X',Y,Z,P] :=  T3_XYZ[X',Y',Z] * (Intermediate2Term2[Y,Y',P])
+    @tensoropt Term2[X,Y,Z] -= (T3_XYZ[X,Y',Z'] * Intermediate2Term2[Y,Y',P]) * (UvoX[e,k,Z'] * (UvoX[c,k,Z] * vvP[c,e,P])) #6
+    Intermediate2Term2 = nothing
+    t1 = print_time(EC,t1,"2 Chi terms in R3(T3)",2)
+    @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UvoX[a,i,X] * UvoX[a,l,X'])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
+    Intermediate3Term2 = nothing
+    t1 = print_time(EC, t1, "3 Chi terms in R3(T3)", 2)
+    @tensoropt Intermediate4Term2[l,d,a,i] := ovP[l,d,P] * (voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m])
+    @tensoropt Term2[X,Y,Z] += UvoX[c,k,Z] * ((T3_XYZ[X',Y',Y] * UvoX[c,l,X']) * (UvoX[d,k,Y'] * (UvoX[a,i,X] * Intermediate4Term2[l,d,a,i]))) #8
+    @tensoropt Term2[X,Y,Z] += UvoX[b,j,Y] * ((T3_XYZ[X',Y',Z] * UvoX[b,l,X']) * (UvoX[d,j,Y'] * (UvoX[a,i,X] * Intermediate4Term2[l,d,a,i]))) #9
+    Intermediate4Term2 = nothing
+    t1 = print_time(EC, t1, "4 Chi terms in R3(T3)", 2)
+  end
+
+  @tensoropt R3decomp[X,Y,Z] += Term2[X,Y,Z] + Term2[Y,X,Z] + Term2[Z,Y,X]
+  Term2 = nothing
+  t1 = print_time(EC, t1, "Symmetrization of Chi terms in R3(T3)", 2)
+
+  #display(R3decomp)
+
+  close(ovPfile)
+  close(voPfile)
+  close(ooPfile)
+  close(vvPfile)
+
+  save!(EC, "R_XXX", R3decomp)
+  
+end
+
 end #module
diff --git a/src/cc_lagrange.jl b/src/cc_lagrange.jl
new file mode 100644
index 0000000..bfc3600
--- /dev/null
+++ b/src/cc_lagrange.jl
@@ -0,0 +1,379 @@
+# This file contains the functions for the Lagrange multiplier method for the
+# coupled cluster equations.
+"""
+    calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false)
+
+Calculate the vector times the Jacobian for the closed-shell CCSD or DCSD
+equations.
+"""
+function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false)
+  t1 = time_ns()
+  SP = EC.space
+  nocc = n_occ_orbs(EC)
+  norb = n_orbs(EC)
+  
+  T1 = load(EC, "T_vo")
+  T2 = load(EC, "T_vvoo")
+  # Calculate 1RDM intermediates
+  D1, dD1 = calc_1RDM(U1, U2, T1, T2)
+
+  fock = load(EC,"f_mm")
+  dfock = load(EC,"df_mm")
+  fov = fock[SP['o'],SP['v']]
+  dfov = dfock[SP['o'],SP['v']]
+  if length(U1) > 0
+    @tensoropt R1[e,m] := 2.0 * fov[m,e]
+  else
+    R1 = []
+  end
+
+  oovv = ints2(EC,"oovv")
+  @tensoropt R2[e,f,m,n] := 2.0 * oovv[m,n,e,f] - oovv[n,m,e,f]
+  int2 = load(EC, "d_oooo")
+  if !dc
+    @tensoropt int2[m,n,i,j] += oovv[m,n,c,d] * T2[c,d,i,j]
+  end
+  # ``R^{ef}_{mn} += Λ_{ij}^{ef} (\hat v_{mn}^{ij} \red{+ v_{nm}^{cd} T^{ij}_{cd}})``
+  @tensoropt R2[e,f,m,n] += int2[m,n,i,j] * U2[e,f,i,j]
+  # the 4-external part
+  if EC.options.cc.use_kext
+    # the `kext` part
+    int2 = integ2(EC.fd)
+    if ndims(int2) == 4
+      if EC.options.cc.triangular_kext
+        trioo = [CartesianIndex(i,j) for j in 1:nocc for i in 1:j]
+        dU2 = calc_dU2(EC, T1, U2)[:,:,trioo]
+        # ``K_{mn}^{rs} = \hat U_{mn}^{pq} v_{pq}^{rs}``
+        @tensoropt Kmmx[r,s,x] := int2[p,q,r,s] * dU2[p,q,x]
+        dU2 = nothing
+        Kmmoo = Array{Float64}(undef,norb,norb,nocc,nocc)
+        Kmmoo[:,:,trioo] = Kmmx
+        trioor = CartesianIndex.(reverse.(Tuple.(trioo)))
+        @tensor Kmmoo[:,:,trioor][p,q,x] = Kmmx[q,p,x]
+        Kmmx = nothing
+      else
+        dU2 = calc_dU2(EC, T1, U2)
+        # ``K_{mn}^{rs} = \hat U_{mn}^{pq} v_{pq}^{rs}``
+        @tensoropt Kmmoo[r,s,m,n] := int2[p,q,r,s] * dU2[p,q,m,n]
+        dU2 = nothing
+      end
+    else
+      # last two indices of integrals are stored as upper triangular 
+      dU2 = calc_dU2(EC, T1, U2)
+      # ``K_{mn}^{rs} = \hat U_{mn}^{pq} v_{pq}^{rs}``
+      @tensoropt Kxoo[x,m,n] := int2[p,q,x] * dU2[p,q,m,n]
+      dU2 = nothing
+      Kmmoo = Array{Float64}(undef,norb,norb,nocc,nocc)
+      tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
+      Kmmoo[tripp,:,:] = Kxoo
+      trippr = CartesianIndex.(reverse.(Tuple.(tripp)))
+      @tensor Kmmoo[trippr,:,:][x,m,n] = Kxoo[x,n,m]
+      Kxoo = nothing
+    end
+    # ``R^{ef}_{mn} += K_{mn}^{rs} δ_r^e δ_s^f``
+    R2 += Kmmoo[SP['v'],SP['v'],:,:]
+    # ``R^e_m += 2 K_{mj}^{rs} δ_r^e (δ_s^j + δ_s^b T^j_b)``
+    if length(U1) > 0
+      @tensoropt R1[e,m] += 2.0 * Kmmoo[SP['v'],SP['o'],:,:][e,j,m,j] 
+      if length(T1) > 0
+        @tensoropt R1[e,m] += 2.0 * Kmmoo[SP['v'],SP['v'],:,:][e,b,m,j] * T1[b,j]
+      end 
+    end
+    Kmmoo = nothing
+  else
+    error("non-kext Λ equations not implemented")
+  end
+
+  fac = dc ? 0.25 : 0.5
+  # ``tR^{ef}_{mn} += f * D_m^k v_{kn}^{ef} - f * D_c^e v_{mn}^{cf}``
+  @tensoropt begin 
+    tR2[e,f,m,n] := fac * D1[SP['o'],SP['o']][m,k] * oovv[k,n,e,f]
+    tR2[e,f,m,n] -= fac * D1[SP['v'],SP['v']][c,e] * oovv[m,n,c,f]
+  end
+  @tensoropt tT2[e,f,m,n] := 2.0 * T2[e,f,m,n] - T2[e,f,n,m]
+  # ``x_m^i = \tilde T^{il}_{cd} v_{ml}^{cd}``
+  @tensoropt xoo[m,i] := tT2[c,d,i,l] * oovv[m,l,c,d]
+  # ``x_a^e = \tilde T^{kl}_{ac} v_{kl}^{ec}``
+  @tensoropt xvv[a,e] := tT2[a,c,k,l] * oovv[k,l,e,c]
+  int2 = load(EC, "d_voov")
+  # ``tR^{ef}_{mn} += Λ_{in}^{af} * (\hat v_{am}^{ie} + v_{km}^{ce} \tilde T^{ik}_{ac})``
+  @tensoropt int2[a,m,i,e] += oovv[k,m,c,e] * tT2[a,c,i,k]
+  @tensoropt tR2[e,f,m,n] += U2[a,f,i,n] * int2[a,m,i,e] 
+  if length(U1) > 0
+    # ``tR^{ef}_{mn} += 0.5 Λ_m^e \hat f_n^f``
+    @tensoropt tR2[e,f,m,n] += 0.5 * U1[e,m] * dfov[n,f]
+  end
+  int2 = load(EC, "d_vovv")
+  if length(U1) > 0
+    # ``tR^{ef}_{mn} += 0.5 Λ_n^a \hat v_{am}^{fe}``
+    @tensoropt tR2[e,f,m,n] += 0.5 * U1[a,n] * int2[a,m,f,e]
+  end
+  oovo = load(EC, "d_oovo")
+  if length(U1) > 0
+    # ``tR^{ef}_{mn} -= 0.5 Λ_i^f \hat v_{mn}^{ei}``
+    @tensoropt tR2[e,f,m,n] -= 0.5 * U1[f,i] * oovo[m,n,e,i]
+  end
+  # ``pR^{ef}_{mn} = 2 tR^{ef}_{mn} - tR^{ef}_{nm}``
+  @tensoropt pR2[e,f,m,n] := 2.0 * tR2[e,f,m,n] - tR2[e,f,n,m]  
+  tR2 = nothing
+  # calc ``D_{ib}^{aj} = Λ_{ik}^{ac} \tilde T^{kj}_{cb}``
+  @tensoropt D2[a,b,i,j] := U2[a,c,i,k] * tT2[c,b,k,j]
+  tT2 = nothing
+  if length(U1) > 0
+    # ``R^{e}_{m} += 2 D_{md}^{al} \hat v_{al}^{ed}``
+    @tensoropt R1[e,m] += 2.0 * D2[a,d,m,l] * int2[a,l,e,d]
+    # ``R^{e}_{m} += -2 D_{id}^{el} \hat v_{ml}^{id}``
+    @tensoropt R1[e,m] -= 2.0 * D2[e,d,i,l] * oovo[l,m,d,i]
+  end
+  if !dc
+    # ``pR^{ef}_{mn} -= D_{nc}^{fl} v_{ml}^{ce}``
+    @tensoropt pR2[e,f,m,n] -= D2[f,c,n,l] * oovv[m,l,c,e]
+  end
+  # calc ``\bar D_{ib}^{aj} = Λ_{ik}^{ac} T^{kj}_{cb}+ Λ_{ik}^{ca} T^{kj}_{bc}``
+  @tensoropt begin 
+    D2[a,b,i,j] = U2[a,c,i,k] * T2[c,b,k,j]
+    D2[a,b,i,j] += U2[c,a,i,k] * T2[b,c,k,j]
+  end
+  if !dc
+    # ``pR^{ef}_{mn} += \bar D_{nd}^{ek} v_{km}^{fd}``
+    @tensoropt pR2[e,f,m,n] += D2[e,d,n,k] * oovv[k,m,f,d]
+  end
+  if length(U1) > 0
+    # ``R^{e}_{m} -= 2 \bar D_{mc}^{ak} \hat v_{ak}^{ce}``
+    @tensoropt R1[e,m] -= 2.0 * D2[a,c,m,k] * int2[a,k,c,e]
+    # ``R^{e}_{m} += 2 \bar D_{ic}^{ek} \hat v_{km}^{ic}``
+    @tensoropt R1[e,m] += 2.0 * D2[e,c,i,k] * oovo[m,k,c,i]
+  end
+  int2 = nothing
+  D2 = nothing
+  # calc ``D_{ij}^{kl} = Λ_{ij}^{cd} T^{kl}_{cd}``
+  @tensoropt D2[i,j,k,l] := U2[c,d,i,j] * T2[c,d,k,l]
+  if length(U1) > 0
+    # ``R_e^m += 2 D_{mj}^{kl} \hat v_{kl}^{ej}``
+    @tensoropt R1[e,m] += 2.0 * D2[m,j,k,l] * oovo[k,l,e,j]
+  end
+  oovo = nothing
+  if !dc
+    # ``R^{ef}_{mn} += D_{mn}^{kl} v_{kl}^{ef}``
+    @tensoropt R2[e,f,m,n] += D2[m,n,k,l] * oovv[k,l,e,f]
+  end
+  D2 = nothing
+  if length(U1) > 0
+    # ``R^e_m -= 2 Λ_{ij}^{eb} (v_{mb}^{cd} T^{ij}_{cd})`` 
+    # ``(v_{mb}^{cd} T^{ij}_{cd})`` has to be precalculated
+    vT_ovoo = load(EC, "vT_ovoo")
+    @tensoropt R1[e,m] -= 2.0 * U2[e,b,i,j] * vT_ovoo[m,b,i,j]
+    vT_ovoo = nothing
+  end
+  fac = dc ? 0.5 : 1.0
+  @tensoropt begin 
+    # ``pR^{ef}_{mn} += Λ_{mn}^{af} (\hat f_a^e - f * x_a^e)``
+    pR2[e,f,m,n] += U2[a,f,m,n] * (dfock[SP['v'],SP['v']][a,e] - fac * xvv[a,e])
+    # ``pR^{ef}_{mn} -= Λ_{in}^{ef} (\hat f_m^i + f * x_m^i)``
+    pR2[e,f,m,n] -= U2[e,f,i,n] * (dfock[SP['o'],SP['o']][m,i] + fac * xoo[m,i])
+  end
+  int2 = load(EC, "d_vovo")
+  # ``pR^{ef}_{mn} -= Λ_{in}^{af} \hat v_{am}^{ei}``
+  @tensoropt pR2[e,f,m,n] -= U2[a,f,i,n] * int2[a,m,e,i]
+  # ``pR^{ef}_{mn} -= Λ_{in}^{eb} \hat v_{mb}^{if}``
+  @tensoropt pR2[e,f,m,n] -= U2[e,b,i,n] * int2[b,m,f,i]
+  # ``R^{ef}_{mn} += pR^{ef}_{mn} + pR^{fe}_{nm}``
+  @tensoropt R2[e,f,m,n] += pR2[e,f,m,n] + pR2[f,e,n,m]
+  pR2 = nothing
+
+  if length(U1) > 0
+    # ``R_e^m += \hat D_p^q (2 v_{mq}^{ep} - v_{mq}^{pe})``
+    int2 = ints2(EC,"momm")
+    @tensoropt R1[e,m] += dD1[p,q] * (2.0 * int2[:,:,:,SP['v']][q,m,p,e] - int2[:,:,SP['v'],:][q,m,e,p])
+    # ``R_e^m -= 2 Λ_{ij}^{eb} \hat v_{mb}^{ij}``
+    int2 = load(EC, "d_vooo")
+    @tensoropt R1[e,m] -= 2.0 * U2[e,b,i,j] * int2[b,m,j,i]
+    @tensoropt begin
+      # ``R_e^m += D_m^k \hat f_k^e - D_d^e \hat f_m^d``
+      R1[e,m] += D1[SP['o'],SP['o']][m,k] * dfov[k,e]
+      R1[e,m] -= D1[SP['v'],SP['v']][d,e] * dfov[m,d]
+      # ``R_e^m += Λ_m^a (\hat f_a^e - x_a^e) - Λ_i^e (\hat f_m^i + x_m^i)``
+      R1[e,m] += U1[a,m] * (dfock[SP['v'],SP['v']][a,e] - xvv[a,e])
+      R1[e,m] -= U1[e,i] * (dfock[SP['o'],SP['o']][m,i] + xoo[m,i])
+    end
+  end
+  return R1, R2
+end
+
+"""
+    calc_dU2(EC::ECInfo, T1, U2)
+
+Calculate the "dressed" ``Λ_2`` for the closed-shell CCSD/DCSD.
+
+Return `dU2[p,q,m,n]`=``Λ_{mn}^{ab}δ_a^p δ_b^q - Λ_{mn}^{ab}T^i_a δ_i^p δ_b^q - Λ_{mn}^{ab}δ_a^p T^j_b δ_j^q + Λ_{mn}^{ab}T^i_a T^j_b δ_i^p δ_j^q``.
+"""
+function calc_dU2(EC::ECInfo, T1, U2)
+  SP = EC.space
+  norb = n_orbs(EC)
+  nocc = n_occ_orbs(EC)
+  if length(T1) > 0
+    # dU2 = Array{Float64}(undef,norb,norb,nocc,nocc)
+    dU2 = zeros(norb,norb,nocc,nocc)
+  else
+    dU2 = zeros(norb,norb,nocc,nocc)
+  end
+  dU2[SP['v'],SP['v'],:,:] = U2 
+  if length(T1) > 0
+    @tensoropt dUovoo[i,b,m,n] := U2[a,b,m,n] * T1[a,i]
+    @tensoropt dU2[SP['v'],SP['o'],:,:][a,j,m,n] = - U2[a,b,m,n] * T1[b,j]
+    @tensoropt dU2[SP['o'],SP['o'],:,:][i,j,m,n] = dUovoo[i,b,m,n] * T1[b,j]
+    dU2[SP['o'],SP['v'],:,:] = -dUovoo
+  end
+  return dU2
+end
+
+"""
+    calc_1RDM(U1, U2, T1, T2)
+
+Calculate the 1RDM for the closed-shell CCSD or DCSD equations.
+
+Return `D1[p,q]`=``D_p^q``, the 1RDM without T1 singles terms, 
+and `dD1[p,q]`=``\\hat D_p^q``, the 1RDM with all T1 terms included.
+"""
+function calc_1RDM(U1, U2, T1, T2)
+  # 1RDM without T1 singles terms
+  @tensoropt begin
+    Doo[i,j] := -2.0 * U2[c,d,i,k] * T2[c,d,j,k]
+    Dvv[a,b] := 2.0 * U2[b,c,k,l] * T2[a,c,k,l]
+  end
+  if length(U1) > 0
+    @tensoropt begin
+      Dov[i,a] := U1[a,i]
+      Dvo[a,i] := 2.0 * U1[c,k] * T2[a,c,i,k] - U1[c,k] * T2[a,c,k,i]
+    end
+  else
+    Dov = zeros(size(U2,3),size(U2,1))
+    Dvo = zeros(size(U2,1),size(U2,3))
+  end
+  if length(T1) > 0
+    # 1RDM (including all T1 terms)
+    dDov = Dov
+    @tensoropt begin
+      dDoo[i,j] := Doo[i,j] - Dov[i,c] * T1[c,j]
+      dDvv[a,b] := Dvv[a,b] + Dov[k,b] * T1[a,k]
+    end
+    @tensoropt dDvo[a,i] := Dvo[a,i] + 2.0 * T1[a,i] - Dvv[a,c] * T1[c,i] + dDoo[k,i] * T1[a,k]
+  else
+    dDov = Dov
+    dDoo = Doo
+    dDvv = Dvv
+    dDvo = Dvo
+  end
+  D1 = [Doo Dov; Dvo Dvv]
+  dD1 = [dDoo dDov; dDvo dDvv]
+  return D1, dD1
+end
+
+"""
+    calc_3ext_times_T2(EC::ECInfo)
+
+  Calculate ``\\hat v_{mb}^{cd} T^{ij}_{cd}`` intermediate 
+  required in [`calc_ccsd_vector_times_Jacobian`](@ref) 
+  and store as `vT_ovoo[m,b,i,j]`.
+"""
+function calc_3ext_times_T2(EC::ECInfo)
+  T2 = load(EC, "T_vvoo")
+  int2 = load(EC, "d_vovv")
+  @tensoropt vT_ovoo[m,b,i,j] := int2[b,m,d,c] * T2[d,c,j,i]
+  save!(EC, "vT_ovoo", vT_ovoo)
+end
+
+"""
+    calc_correlation_norm(EC::ECInfo, U1, U2)
+
+  Calculate the norm of the correlation part of the CCSD or DCSD equations
+  using Lagrange multipliers and amplitudes.
+
+  Return ``⟨Λ|Ψ⟩ = ⟨Λ_1|T_1⟩ + ⟨Λ_2|T_2+\\frac{1}{2}T_1 T_1⟩``.
+"""
+function calc_correlation_norm(EC::ECInfo, U1, U2)
+  T2 = load(EC, "T_vvoo")
+  Norm = 0.0
+  @tensoropt Norm += U2[a,b,i,j] * T2[a,b,i,j]
+  if length(U1) > 0
+    T1 = load(EC, "T_vo")
+    if length(T1) > 0
+      @tensoropt Norm += U2[a,b,i,j] * T1[a,i] * T1[b,j]
+      @tensoropt Norm += U1[a,i] * T1[a,i]
+    end
+  end
+  return Norm
+end
+
+"""
+    calc_lm_cc(EC::ECInfo, method::ECMethod)
+
+  Calculate coupled cluster Lagrange multipliers.
+
+  Exact specification of the method is given by `method`.
+"""
+function calc_lm_cc(EC::ECInfo, method::ECMethod)
+  dc = (method.theory == "DC" || last(method.theory,2) == "DC")
+  print_info(method_name(method)*" Lagrange multipliers")
+  LMs, exc_ranges = starting_amplitudes(EC, method)
+  singles, doubles, triples = exc_ranges[1:3]
+  if is_unrestricted(method)
+    @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4)
+  else
+    @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1)
+  end
+  transform_amplitudes2lagrange_multipliers!(LMs, exc_ranges)
+  diis = Diis(EC)
+
+  # dress integrals
+  T1 = load(EC, "T_vo")
+  calc_dressed_ints(EC, T1; calc_d_vovv=true)
+  calc_3ext_times_T2(EC)
+  NormR1 = 0.0
+  NormLM1 = 0.0
+  NormLM2 = 0.0
+  do_sing = (method.exclevel[1] == :full)
+  ΛTNorm = 0.0
+  converged = false
+  t0 = time_ns()
+  println("Iter     SqNorm     Corr.Norm   Res         Time")
+  for it in 1:EC.options.cc.maxit
+    t1 = time_ns()
+    Res = calc_ccsd_vector_times_Jacobian(EC, LMs...; dc)
+    t1 = print_time(EC, t1, "residual", 2)
+    update_doubles!(EC, LMs[doubles]..., Res[doubles]...)
+    NormLM2 = calc_contra_doubles_norm(LMs[doubles]...)
+    NormR2 = calc_contra_doubles_norm(Res[doubles]...)
+    if do_sing
+      NormLM1 = calc_contra_singles_norm(LMs[singles]...)
+      NormR1 = calc_contra_singles_norm(Res[singles]...)
+      update_singles!(EC, LMs[singles]..., Res[singles]...)
+    end
+    LMs = perform(diis, LMs, Res)
+    if do_sing
+      save_current_singles(EC, LMs[singles]..., prefix="U")
+    end
+    save_current_doubles(EC, LMs[doubles]..., prefix="U")
+    ΛTNorm = calc_correlation_norm(EC, LMs...)
+    NormR = NormR1 + NormR2
+    NormLM = 1.0 + NormLM1 + NormLM2
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it NormLM ΛTNorm NormR tt
+    flush(stdout)
+    if NormR < EC.options.cc.thr
+      converged = true
+      break
+    end
+  end
+  if !converged
+    println("WARNING: CC-LM iterations did not converge!")
+  end
+  if do_sing
+    try2save_singles!(EC, LMs[singles]...; type="LM")
+  end
+  try2save_doubles!(EC, LMs[doubles]...; type="LM")
+  println()
+  @printf "Sq.Norm of LM1: %12.8f Sq.Norm of LM2: %12.8f \n" NormLM1 NormLM2
+  println()
+  flush(stdout)
+end
\ No newline at end of file
diff --git a/src/cc_tests.jl b/src/cc_tests.jl
new file mode 100644
index 0000000..3d9aa28
--- /dev/null
+++ b/src/cc_tests.jl
@@ -0,0 +1,101 @@
+
+"""
+    test_dressed_ints(EC, T1)
+
+  Compare 3-idx dressed integrals to 4-idx dressed integrals.
+"""
+function test_dressed_ints(EC, T1)
+  calc_dressed_ints(EC, T1)
+  ooPfile, ooP = mmap(EC,"d_ooP")
+  vvPfile, vvP = mmap(EC,"d_vvP")
+  @tensoropt abij[a,b,i,j] := vvP[a,b,P] * ooP[i,j,P]
+  close(vvPfile)
+  if isapprox(permutedims(abij,(1,3,2,4)), load(EC,"d_vovo"), atol = 1e-6)
+    println("dressed integrals (ab|ij) ok")
+  else
+    println("dressed integrals (ab|ij) not ok")
+  end
+  voPfile, voP = mmap(EC,"d_voP")
+  @tensoropt aijk[a,i,j,k] := voP[a,i,P] * ooP[j,k,P]
+  if isapprox(permutedims(aijk,(1,3,2,4)), load(EC,"d_vooo"), atol = 1e-4)
+    println("dressed integrals (ai|jk) ok")
+  else
+    println("dressed integrals (ai|jk) not ok")
+  end
+  ovPfile, ovP = mmap(EC,"d_ovP")
+  @tensoropt aijb[a,i,j,b] := voP[a,i,P] * ovP[j,b,P]
+  if isapprox(permutedims(aijb,(1,3,2,4)), load(EC,"d_voov"), atol = 1e-6)
+    println("dressed integrals (ai|jb) ok")
+  else
+    println("dressed integrals (ai|jb) not ok")
+  end
+  close(ovPfile)
+  close(voPfile)
+  close(ooPfile)
+end
+
+"""
+    test_add_to_singles_and_doubles_residuals(R1, R2, T1, T2)
+
+  Test R1(T3) and R2(T3)
+"""
+function test_add_to_singles_and_doubles_residuals(R1, R2, T1, T2) 
+  @tensoropt ETb3 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j]
+  println("ETb3: ",ETb3)
+  @tensoropt ETT1 = 2.0*(T1[a,i] * R1[a,i])
+  println("ETT1: ",ETT1)
+end
+
+"""
+    test_calc_pertT_from_T3(EC, T3)
+
+  Test [T]
+"""
+function test_calc_pertT_from_T3(EC::ECInfo, T3)
+  nocc = length(EC.space['o'])
+  nvirt = length(EC.space['v'])
+  ϵo, ϵv = orbital_energies(EC)
+  # test [T]
+  Enb3 = 0.0
+  for i = 1:nocc
+    for j = 1:nocc
+      for k = 1:nocc
+        for a = 1:nvirt
+          for b = 1:nvirt
+            for c = 1:nvirt
+              W = (T3[a,i,b,j,c,k] * (ϵv[a] + ϵv[b] + ϵv[c] - ϵo[i] - ϵo[j] - ϵo[k]))
+              Enb3 += W*(4/3*T3[a,i,b,j,c,k]-2.0* T3[a,i,b,k,c,j]+2/3*T3[c,i,a,j,b,k])
+            end
+          end
+        end
+      end
+    end
+  end
+  println("Enb3: ",Enb3)
+end
+
+"""
+    test_UaiX(EC, UaiX)
+
+  Test UaiX
+"""
+function test_UaiX(EC::ECInfo, UaiX)
+  nocc = length(EC.space['o'])
+  nvirt = length(EC.space['v'])
+  rescaledU = deepcopy(UaiX)
+  ϵo, ϵv = orbital_energies(EC)
+  for a in 1:nvirt
+    for i in 1:nocc
+      rescaledU[a,i,:] *= (ϵv[a] - ϵo[i])
+    end
+  end
+
+  @tensoropt begin
+    TestIntermediate1[X,Y] := UaiX[a,i,X] * rescaledU[a,i,Y]
+  end
+  if TestIntermediate1 ≈ diagm(load(EC,"e_X"))
+    println("UaiX ok")
+  else
+    println("UaiX not ok")
+  end
+end
diff --git a/src/cctools.jl b/src/cctools.jl
new file mode 100644
index 0000000..0a866df
--- /dev/null
+++ b/src/cctools.jl
@@ -0,0 +1,710 @@
+"""
+    CCTools
+
+A collection of tools for working with coupled cluster theory.
+"""
+module CCTools
+using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.ECMethods
+using ..ElemCo.TensorTools
+using ..ElemCo.FockFactory
+using ..ElemCo.OrbTools
+
+export calc_fock_matrix, calc_HF_energy
+export calc_singles_energy_using_dfock
+export update_singles, update_doubles, update_singles!, update_doubles!, update_deco_doubles, update_deco_triples
+export calc_singles_norm, calc_doubles_norm, calc_contra_singles_norm, calc_contra_doubles_norm, calc_deco_doubles_norm, calc_deco_triples_norm
+export read_starting_guess4amplitudes, save_current_singles, save_current_doubles, starting_amplitudes
+export transform_amplitudes2lagrange_multipliers!
+export try2save_amps!, try2start_amps, try2save_singles!, try2save_doubles!, try2start_singles, try2start_doubles
+export contra2covariant
+export spin_project!, spin_project_amplitudes
+
+""" 
+    calc_fock_matrix(EC::ECInfo, closed_shell)
+
+  Calculate fock matrix from FCIDump
+"""
+function calc_fock_matrix(EC::ECInfo, closed_shell)
+  t1 = time_ns()
+  if closed_shell
+    fock = gen_fock(EC)
+    save!(EC, "f_mm", fock)
+    save!(EC, "f_MM", fock)
+    eps = diag(fock)
+    println("Occupied orbital energies: ", eps[EC.space['o']])
+    save!(EC, "e_m", eps)
+    save!(EC, "e_M", eps)
+  else
+    fock = gen_fock(EC, :α)
+    eps = diag(fock)
+    println("Occupied α orbital energies: ", eps[EC.space['o']])
+    save!(EC, "f_mm", fock)
+    save!(EC, "e_m", eps)
+    fock = gen_fock(EC, :β)
+    eps = diag(fock)
+    println("Occupied β orbital energies: ", eps[EC.space['O']])
+    save!(EC,"f_MM", fock)
+    save!(EC,"e_M", eps)
+  end
+  t1 = print_time(EC,t1,"fock matrix",1)
+end
+
+""" 
+    calc_HF_energy(EC::ECInfo, closed_shell)
+
+  Calculate HF energy from FCIDump and EC info. 
+"""
+function calc_HF_energy(EC::ECInfo, closed_shell)
+  SP = EC.space
+  if closed_shell
+    ϵo = load(EC,"e_m")[SP['o']]
+    EHF = sum(ϵo) + sum(diag(ints1(EC,"oo"))) + EC.fd.int0
+  else
+    ϵo = load(EC,"e_m")[SP['o']]
+    ϵob = load(EC,"e_M")[SP['O']]
+    EHF = 0.5*(sum(ϵo)+sum(ϵob) + sum(diag(ints1(EC, "oo"))) + sum(diag(ints1(EC, "OO")))) + EC.fd.int0
+  end
+  return EHF
+end
+
+"""
+    spin_project!(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab)
+
+  Spin-project singles and doubles amplitudes/residuals.
+
+  Only possible for high-spin states.
+"""
+function spin_project!(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab)
+  SP = EC.space
+  @assert length(SP['S']) == 0 " Spin-projection only possible for high-spin states!"
+  soa = subspace_in_space(SP['s'], SP['o'])
+  svb = subspace_in_space(SP['s'], SP['V'])
+  @assert length(soa) == length(svb)
+  doa = setdiff(1:length(SP['o']), soa)
+  @assert length(doa) == length(SP['O'])
+  dvb =setdiff(1:length(SP['V']), svb)
+  @assert length(dvb) == length(SP['v'])
+
+  # calc closed-shell part of spin-restricted T2
+  # ``T^{ij}_{ab} = \frac{1}{6} ( ^{αα}T^{ij}_{ab} + ^{ββ}T^{ij}_{ab} + 2 ^{αβ}T^{ij}_{ab} + ^{αβ}T^{ij}_{ba} +2 ^{αβ}T^{ji}_{ba} + ^{αβ}T^{ji}_{ab})``
+  T2abc = T2ab[:,dvb,doa,:]
+  @tensoropt T2ab[:,dvb,doa,:][a,b,i,j] = (1/6) * (T2a[:,:,doa,doa][a,b,i,j] + T2b[dvb,dvb,:,:][a,b,i,j] + 2*T2abc[a,b,i,j] + T2abc[b,a,i,j] + 2*T2abc[b,a,j,i] + T2abc[a,b,j,i])
+  T2abc = nothing
+  # calc ``T^{ij}_{at} = \frac{1}{3} ( ^{ββ}T^{ij}_{at} + 2 ^{αβ}T^{ij}_{at} + ^{αβ}T^{ji}_{at})``
+  Tvsdd = T2ab[:,svb,doa,:]
+  @tensoropt T2ab[:,svb,doa,:][a,t,i,j] = (1/3) * (T2b[dvb,svb,:,:][a,t,i,j] + 2*Tvsdd[a,t,i,j] + Tvsdd[a,t,j,i])
+  Tvsdd = nothing
+  # calc ``T^{tj}_{ab} = \frac{1}{3} ( ^{αα}T^{tj}_{ab} + 2 ^{αβ}T^{tj}_{ab} + ^{αβ}T^{tj}_{ba})``
+  Tvvsd = T2ab[:,dvb,soa,:]
+  @tensoropt T2ab[:,dvb,soa,:][a,b,t,j] = (1/3) * (T2a[:,:,soa,doa][a,b,t,j] + 2*Tvvsd[a,b,t,j] + Tvvsd[b,a,t,j])
+  Tvvsd = nothing
+
+  if length(T1b) > 0
+    ms2 = length(soa)
+    @tensoropt T1add[a,i] := T2ab[:,svb,soa,:][a,t,t,i]
+    T1c = (1/(2+ms2))*(T1b[dvb,:] - T1a[:,doa] - T1add)
+    for i in 1:length(doa)
+      T2ab[:,svb,soa,i] .+= T1c[:,i]
+    end
+    @tensoropt T1add[a,i] = 0.5*T2ab[:,svb,soa,:][a,t,t,i]
+    T1 = 0.5 * (T1a[:,doa] + T1b[dvb,:])
+    T1a[:,doa] .= T1 - T1add
+    T1b[dvb,:] .= T1 + T1add
+  end
+  @tensoropt T2a[:,:,:,doa][a,b,i,j] = T2ab[:,dvb,:,:][a,b,i,j] - T2ab[:,dvb,:,:][b,a,i,j]
+  @tensoropt T2a[:,:,doa,soa][a,b,i,j] = T2a[:,:,soa,doa][b,a,j,i]
+  @tensoropt T2b[dvb,:,:,:][a,b,i,j] = T2ab[:,:,doa,:][a,b,i,j] - T2ab[:,:,doa,:][a,b,j,i]
+  @tensoropt T2b[svb,dvb,:,:][a,b,i,j] = T2b[dvb,svb,:,:][b,a,j,i]
+end
+
+"""
+    spin_project_amplitudes(EC::ECInfo, with_singles=true)
+
+  Spin-project singles (if with_singles) and doubles amplitudes 
+  from files `"T_vo"`, `"T_VO"`, `"T_vvoo"`,
+  `"T_VVOO"` and `"T_vVoO"`.
+"""
+function spin_project_amplitudes(EC::ECInfo, with_singles=true)
+  if with_singles
+    T1a = load(EC, "T_vo")
+    T1b = load(EC, "T_VO")
+  else
+    T1a = T1b = []
+  end
+  T2a = load(EC, "T_vvoo")
+  T2b = load(EC, "T_VVOO")
+  T2ab = load(EC, "T_vVoO")
+  spin_project!(EC, T1a, T1b, T2a, T2b, T2ab)
+  if with_singles
+    save!(EC, "T_vo", T1a)
+    save!(EC, "T_VO", T1b)
+  end
+  save!(EC, "T_vvoo", T2a)
+  save!(EC, "T_VVOO", T2b)
+  save!(EC, "T_vVoO", T2ab)
+end
+
+"""
+    calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
+
+  Calculate coupled-cluster closed-shell singles energy 
+  using dressed fock matrix.
+
+  if `fock_only` is true, the energy will be calculated using only non-dressed fock matrix.
+"""
+function calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
+  SP = EC.space
+  ET1 = 0.0
+  if length(T1) > 0
+    fock = load(EC, "f_mm")
+    if fock_only
+      dfock = fock
+    else
+      dfock = load(EC, "df_mm")
+    end
+    fov = dfock[SP['o'],SP['v']] + fock[SP['o'],SP['v']] # undressed part should be with factor two
+    @tensoropt ET1 = fov[i,a] * T1[a,i]
+  end
+  return ET1
+end
+
+
+"""
+    update_singles(R1, ϵo, ϵv, shift)
+
+  Calculate update for singles amplitudes.
+"""
+function update_singles(R1, ϵo, ϵv, shift)
+  ΔT1 = deepcopy(R1)
+  for I ∈ CartesianIndices(ΔT1)
+    a,i = Tuple(I)
+    ΔT1[I] /= -(ϵv[a] - ϵo[i] + shift)
+  end
+  return ΔT1
+end
+
+"""
+    update_singles(EC::ECInfo, R1; spincase::Symbol=:α, use_shift=true)
+
+  Calculate update for singles amplitudes for a given `spincase`∈{`:α`,`:β`}.
+"""
+function update_singles(EC::ECInfo, R1; spincase::Symbol=:α, use_shift=true)
+  shift = use_shift ? EC.options.cc.shifts : 0.0
+  if spincase == :α
+    ϵo, ϵv = orbital_energies(EC)
+    return update_singles(R1, ϵo, ϵv, shift)
+  else
+    ϵob, ϵvb = orbital_energies(EC, :β)
+    return update_singles(R1, ϵob, ϵvb, shift)
+  end
+end
+
+"""
+    update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift)
+
+  Calculate update for doubles amplitudes.
+"""
+function update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift, antisymmetrize=false)
+  ΔT2 = deepcopy(R2)
+  if antisymmetrize
+    ΔT2 -= permutedims(R2,(1,2,4,3))
+  end
+  for I ∈ CartesianIndices(ΔT2)
+    a,b,i,j = Tuple(I)
+    ΔT2[I] /= -(ϵv1[a] + ϵv2[b] - ϵo1[i] - ϵo2[j] + shift)
+  end
+  return ΔT2
+end
+
+"""
+    update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=false, use_shift=true)
+
+  Calculate update for doubles amplitudes for a given `spincase`∈{`:α`,`:β`,`:αβ`}.
+"""
+function update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=false, use_shift=true)
+  shift = use_shift ? EC.options.cc.shiftp : 0.0
+  if spincase == :α
+    ϵo, ϵv = orbital_energies(EC)
+    return update_doubles(R2, ϵo, ϵv, ϵo, ϵv, shift, antisymmetrize)
+  elseif spincase == :β
+    ϵob, ϵvb = orbital_energies(EC, :β)
+    return update_doubles(R2, ϵob, ϵvb, ϵob, ϵvb, shift, antisymmetrize)
+  else
+    ϵo, ϵv = orbital_energies(EC)
+    ϵob, ϵvb = orbital_energies(EC, :β)
+    return update_doubles(R2, ϵo, ϵv, ϵob, ϵvb, shift, antisymmetrize)
+  end
+end
+
+"""
+    update_singles!(EC::ECInfo, T1, R1)
+
+  Update singles amplitudes in `T1` with `R1`.
+"""
+function update_singles!(EC::ECInfo, T1, R1)
+  T1 .+= update_singles(EC, R1)
+end
+
+"""
+    update_singles!(EC::ECInfo, T1a, T1b, R1a, R1b)
+
+  Update singles amplitudes in `T1a`, `T1b` with `R1a`, `R1b`.
+"""
+function update_singles!(EC::ECInfo, T1a, T1b, R1a, R1b)
+  T1a .+= update_singles(EC, R1a)
+  T1b .+= update_singles(EC, R1b; spincase=:β)
+end
+
+"""
+    update_doubles!(EC::ECInfo, T2, R2)
+
+  Update doubles amplitudes in `T2` with `R2`.
+"""
+function update_doubles!(EC::ECInfo, T2, R2)
+  T2 .+= update_doubles(EC, R2)
+end
+
+"""
+    update_doubles!(EC::ECInfo, T2a, T2b, T2ab, R2a, R2b, R2ab)
+
+  Update doubles amplitudes in `T2a`, `T2b`, `T2ab` with `R2a`, `R2b`, `R2ab`.
+"""
+function update_doubles!(EC::ECInfo, T2a, T2b, T2ab, R2a, R2b, R2ab)
+  T2a .+= update_doubles(EC, R2a)
+  T2b .+= update_doubles(EC, R2b; spincase=:β)
+  T2ab .+= update_doubles(EC, R2ab; spincase=:αβ)
+end
+
+"""
+    update_deco_doubles(EC, R2; use_shift=true)
+
+  Update decomposed doubles amplitudes.
+  
+  If `R2` is ``R^{ij}_{ab}``, the update is calculated using
+  `update_doubles(EC, R2, use_shift=use_shift)`.
+"""
+function update_deco_doubles(EC, R2; use_shift=true)
+  if ndims(R2) == 4
+    return update_doubles(EC, R2; use_shift)
+  else
+    shift = use_shift ? EC.options.cc.shiftp : 0.0
+    ΔT2 = deepcopy(R2)
+    ϵX = load(EC,"e_X")
+    for I ∈ CartesianIndices(ΔT2)
+      X,Y = Tuple(I)
+      ΔT2[I] /= -(ϵX[X] + ϵX[Y] + shift)
+    end
+    return ΔT2
+  end
+end
+
+"""
+    update_deco_triples(EC, R3, use_shift=true)
+
+  Update decomposed triples amplitudes.
+
+  Note that the sign of the residual is opposite
+  to the usual definition of the triples residual
+  and therefore the update is calculated using 
+  a positive denominator...
+"""
+function update_deco_triples(EC, R3, use_shift=true)
+  shift = use_shift ? EC.options.cc.shiftt : 0.0
+  ΔT3 = deepcopy(R3)
+  ϵX = load(EC,"e_X")
+  for I ∈ CartesianIndices(ΔT3)
+    X,Y,Z = Tuple(I)
+    ΔT3[I] /= (ϵX[X] + ϵX[Y] + ϵX[Z] + shift)
+  end
+  return ΔT3
+end
+
+"""
+    calc_singles_norm(T1)
+
+  Calculate squared norm of closed-shell singles amplitudes.
+"""
+function calc_singles_norm(T1)
+  @tensor NormT1 = 2.0*T1[a,i]*T1[a,i]
+  return NormT1
+end
+
+"""
+    calc_contra_singles_norm(T1)
+
+  Calculate squared norm of closed-shell contravariant singles amplitudes.
+"""
+function calc_contra_singles_norm(T1)
+  @tensor NormT1 = 0.5*T1[a,i]*T1[a,i]
+  return NormT1
+end
+
+"""
+    calc_singles_norm(T1a, T1b)
+
+  Calculate squared norm of unrestricted singles amplitudes.
+"""
+function calc_singles_norm(T1a, T1b)
+  @tensor begin
+    NormT1 = T1a[a,i]*T1a[a,i]
+    NormT1 += T1b[a,i]*T1b[a,i]
+  end
+  return NormT1
+end
+
+"""
+    calc_contra_singles_norm(T1a, T1b)
+
+  Calculate squared norm of unrestricted singles amplitudes 
+  (same as `calc_singles_norm(T1a, T1b)`).
+"""
+function calc_contra_singles_norm(T1a, T1b)
+  return calc_singles_norm(T1a, T1b)
+end
+
+"""
+    calc_doubles_norm(T2)
+
+  Calculate squared norm of closed-shell doubles amplitudes.
+"""
+function calc_doubles_norm(T2)
+  @tensoropt NormT2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j])*T2[a,b,i,j]
+  return NormT2
+end
+
+"""
+    calc_contra_doubles_norm(T2)
+
+  Calculate squared norm of closed-shell contravariant doubles amplitudes.
+"""
+function calc_contra_doubles_norm(T2)
+  @tensoropt NormT2 = (2.0*T2[a,b,i,j] + T2[b,a,i,j])*T2[a,b,i,j]
+  return NormT2/3.0
+end
+
+"""
+    calc_doubles_norm(T2a, T2b, T2ab)
+
+  Calculate squared norm of unrestricted doubles amplitudes.
+"""
+function calc_doubles_norm(T2a, T2b, T2ab)
+  @tensoropt begin
+    NormT2 = 0.25*(T2a[a,b,i,j]*T2a[a,b,i,j])
+    NormT2 += 0.25*(T2b[a,b,i,j]*T2b[a,b,i,j])
+    NormT2 += T2ab[a,b,i,j]*T2ab[a,b,i,j]
+  end
+  return NormT2
+end
+
+"""
+    calc_contra_doubles_norm(T2a, T2b, T2ab)
+
+  Calculate squared norm of unrestricted doubles amplitudes
+  (the same as `calc_doubles_norm`)
+"""
+function calc_contra_doubles_norm(T2a, T2b, T2ab)
+  return calc_doubles_norm(T2a, T2b, T2ab)
+end
+
+"""
+    calc_deco_doubles_norm(T2, tT2=Float64[])
+
+  Calculate squared norm of doubles (for decomposed doubles: without contravariant!)
+  T2 are decomposed doubles amplitudes `T2[X,Y]`=``T_{XY}`` or
+  full doubles amplitudes `T2[a,b,i,j]`=``T^{ij}_{ab}``. 
+  
+  If the contravariant amplitude `tT2` is provided, 
+  the norm will be calculated as ``T_{XY} T̃_{XY}``.
+"""
+function calc_deco_doubles_norm(T2, tT2=Float64[])
+  if ndims(T2) == 4
+    normT2 = calc_doubles_norm(T2)
+  else
+    if length(tT2) > 0
+      @tensoropt normT2 = T2[X,Y] * tT2[X,Y]
+    else
+      @tensoropt normT2 = T2[X,Y] * T2[X,Y]
+    end
+  end
+  return normT2
+end
+
+"""
+    calc_deco_triples_norm(T3)
+
+  Calculate a *simple* norm of triples (without contravariant!)
+"""
+function calc_deco_triples_norm(T3)
+  @tensoropt NormT3 = T3[X,Y,Z] * T3[X,Y,Z]
+  return NormT3
+end
+
+"""
+    save_or_start_file(EC::ECInfo, type, save=true)
+
+  Return filename and description for saving or starting amplitudes/lagrange multipliers.
+
+  `type` is either `"T"` for amplitudes or `"LM"` for Lagrange multipliers.
+  If `save` is true, the filename for saving is returned, otherwise the filename for starting.
+"""
+function save_or_start_file(EC::ECInfo, type, save=true)
+  mainfilename = descr = ""
+  if type == "T"
+    descr = "amplitudes"
+    mainfilename = save ? EC.options.cc.save : EC.options.cc.start
+  elseif type == "LM"
+    descr = "Lagrange multipliers"
+    mainfilename = save ? EC.options.cc.save_lm : EC.options.cc.start_lm
+  else
+    error("unknown type $type")
+  end
+  return mainfilename, descr
+end
+
+"""
+    try2save_amps!(EC::ECInfo, excitation_level::AbstractString, amps...; type="T")
+
+  Save amplitudes (type="T") or Lagrange multipliers (type="LM") 
+  to file `EC.options.cc.save[_lm]*"_"*excitation_level`.
+"""
+function try2save_amps!(EC::ECInfo, excitation_level::AbstractString, amps...; type="T")
+  mainfilename, descr = save_or_start_file(EC, type)
+  if mainfilename != ""
+    filename = mainfilename*"_"*excitation_level
+    println("Save $excitation_level $descr to file $filename")
+    save!(EC, filename, amps..., description=excitation_level*" "*descr)
+  end
+end
+
+"""
+    try2start_amps(EC::ECInfo, excitation_level::AbstractString; type="T")
+
+  Read amplitudes (type="T") or Lagrange multipliers (type="LM") 
+  from file `EC.options.cc.start[_lm]*"_"*excitation_level`.
+"""
+function try2start_amps(EC::ECInfo, excitation_level::AbstractString; type="T")
+  mainfilename, descr = save_or_start_file(EC, type)
+  if mainfilename != ""
+    filename = mainfilename*"_"*excitation_level
+    if file_exists(EC, filename)
+      println("Read $excitation_level $descr from file $filename")
+      return load(EC, filename)
+    end
+  end
+  return []
+end
+
+"""
+    try2save_singles!(EC::ECInfo, singles...; type="T")
+
+  Save singles amplitudes (type="T") or Lagrange multipliers (type="LM") 
+  to file `EC.options.cc.save[_lm]*"_singles"`.
+"""
+function try2save_singles!(EC::ECInfo, singles...; type="T")
+  try2save_amps!(EC, "singles", singles...; type)
+end
+
+"""
+    try2save_doubles!(EC::ECInfo, doubles...; type="T")
+
+  Save doubles amplitudes (type="T") or Lagrange multipliers (type="LM") 
+  to file `EC.options.cc.save[_lm]*"_doubles"`.
+"""
+function try2save_doubles!(EC::ECInfo, doubles...; type="T")
+  try2save_amps!(EC, "doubles", doubles...; type)
+end
+
+"""
+    try2start_singles(EC::ECInfo; type="T")
+
+  Read singles amplitudes (type="T") or Lagrange multipliers (type="LM")
+  from file `EC.options.cc.start[_lm]*"_singles"`.
+"""
+function try2start_singles(EC::ECInfo; type="T")
+  return try2start_amps(EC, "singles"; type)
+end
+
+"""
+    try2start_doubles(EC::ECInfo; type="T")
+
+  Read doubles amplitudes (type="T") or Lagrange multipliers (type="LM")
+  from file `EC.options.cc.start[_lm]*"_doubles"`.
+"""
+function try2start_doubles(EC::ECInfo; type="T")
+  return try2start_amps(EC, "doubles"; type)
+end
+
+"""
+    read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
+
+  Read starting guess for excitation `level`.
+
+  The guess will be read from `T_vo`, `T_VO`, `T_vvoo` etc files.
+  If the file does not exist, the guess will be a zeroed-vector.
+"""
+function read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
+  if length(spins) == 0
+    spins = [:α for i in 1:level]
+  end
+  if length(spins) != level
+    error("number of spins does not match level")
+  end
+  spaces = ""
+  for spin in spins
+    spaces *= (spin == :α ? "v" : "V")
+  end
+  for spin in spins
+    spaces *= (spin == :α ? "o" : "O")
+  end
+  filename = "T_"*spaces
+  if file_exists(EC, filename)
+    return load(EC, filename)
+  else
+    return zeros(len_spaces(EC, spaces)...)
+  end
+end
+
+"""
+    save_current_singles(EC::ECInfo, T1; prefix="T")
+
+  Save current singles amplitudes `T1` to file `prefix*"_vo"`
+"""
+function save_current_singles(EC::ECInfo, T1; prefix="T")
+  save!(EC, prefix*"_vo", T1)
+end
+
+"""
+    save_current_singles(EC::ECInfo, T1a, T1b; prefix="T")
+
+  Save current singles amplitudes `T1a` and `T1b` to files `prefix*"_vo"` and `prefix*"_VO"`
+"""
+function save_current_singles(EC::ECInfo, T1a, T1b; prefix="T")
+  save!(EC, prefix*"_vo", T1a)
+  save!(EC, prefix*"_VO", T1b)
+end
+
+"""
+    save_current_doubles(EC::ECInfo, T2; prefix="T")
+
+  Save current doubles amplitudes `T2` to file `prefix*"_vvoo"`
+"""
+function save_current_doubles(EC::ECInfo, T2; prefix="T")
+  save!(EC, prefix*"_vvoo", T2)
+end
+
+"""
+    save_current_doubles(EC::ECInfo, T2a, T2b, T2ab; prefix="T")
+
+  Save current doubles amplitudes `T2a`, `T2b`, and `T2ab` to files 
+  `prefix*"_vvoo"`, `prefix*"_VVOO"`, and `prefix*"_vVoO"`
+"""
+function save_current_doubles(EC::ECInfo, T2a, T2b, T2ab; prefix="T")
+  save!(EC, prefix*"_vvoo", T2a)
+  save!(EC, prefix*"_VVOO", T2b)
+  save!(EC, prefix*"_vVoO", T2ab)
+end
+
+"""
+    starting_amplitudes(EC::ECInfo, method::ECMethod)
+
+  Prepare starting amplitudes for coupled cluster calculation.
+  
+  The starting amplitudes are read from files `T_vo`, `T_VO`, `T_vvoo`, etc.
+  If the files do not exist, the amplitudes are initialized to zero.
+  The order of amplitudes is as follows:
+  - singles: `α`, `β`
+  - doubles: `αα`, `ββ`, `αβ`
+  - triples: `ααα`, `βββ`, `ααβ`, `αββ`
+  Return a list of vectors of starting amplitudes 
+  and a list of ranges for excitation levels.
+"""
+function starting_amplitudes(EC::ECInfo, method::ECMethod)
+  highest_full_exc = max_full_exc(method)
+  if highest_full_exc > 3
+    error("starting_amplitudes only implemented upto triples")
+  end
+  if is_unrestricted(method) || has_prefix(method, "R")
+    namps = sum([i + 1 for i in 1:highest_full_exc])
+    exc_ranges = [1:2, 3:5, 6:9]
+    spins = [(:α,), (:β,), (:α, :α), (:β, :β), (:α, :β), (:α, :α, :α), (:β, :β, :β), (:α, :α, :β), (:α, :β, :β)]
+  else
+    namps = highest_full_exc
+    exc_ranges = [1:1, 2:2, 3:3]
+    spins = [(:α,), (:α, :α), (:α, :α, :α)]
+  end
+  Amps = AbstractArray[Float64[] for i in 1:namps]
+  # starting guesses
+  for (iex,ex) in enumerate(method.exclevel)
+    if ex == :full
+      for iamp in exc_ranges[iex]
+        Amps[iamp] = read_starting_guess4amplitudes(EC, iex, spins[iamp]...)
+      end
+    end
+  end
+  return Amps, exc_ranges
+end
+
+"""
+    transform_amplitudes2lagrange_multipliers!(Amps, exc_ranges)
+
+  Transform amplitudes to first guess for Lagrange multipliers.
+
+  The amplitudes are transformed in-place. 
+"""
+function transform_amplitudes2lagrange_multipliers!(Amps, exc_ranges)
+  singles, doubles, triples = exc_ranges[1:3]
+  unrestricted = (length(singles) == 2)
+  @assert (unrestricted && length(doubles) == 3) || (!unrestricted && length(doubles) == 1)
+  # add singles to doubles
+  add_singles2doubles!(Amps[doubles]..., Amps[singles]...)
+end
+
+"""
+    add_singles2doubles!(T2aa, T2bb, T2ab, T1a, T1b)
+
+  Add singles to doubles amplitudes.
+"""
+function add_singles2doubles!(T2aa, T2bb, T2ab, T1a, T1b)
+  if length(T1a) > 0
+    @tensoropt T2aa[a,b,i,j] += T1a[a,i] * T1a[b,j] - T1a[b,i] * T1a[a,j]
+  end
+  if length(T1b) > 0
+  @tensoropt T2bb[a,b,i,j] += T1b[a,i] * T1b[b,j] - T1b[b,i] * T1b[a,j]
+  end
+  if length(T1a) > 0 && length(T1b) > 0
+    @tensoropt T2ab[a,b,i,j] += T1a[a,i] * T1b[b,j]
+  end 
+end
+
+"""
+    add_singles2doubles!(T2, T1; make_contravariant=true)
+
+  Add singles to doubles amplitudes.
+  
+  If `make_contravariant` is true, the amplitudes will be made contravariant.
+"""
+function add_singles2doubles!(T2, T1; make_contravariant=true)
+  if length(T1) > 0
+    @tensoropt T2[a,b,i,j] += T1[a,i] * T1[b,j]
+  end
+  if make_contravariant
+    @tensoropt tT2[a,b,i,j] := T2[a,b,i,j] - T2[a,b,j,i]
+    @tensoropt T2[a,b,i,j] += tT2[a,b,i,j]
+    T1 .+= T1
+  end
+end
+
+"""
+    contra2covariant(T2)
+
+  Transform contravariant doubles amplitudes to covariant.
+"""
+function contra2covariant(T2)
+  @tensoropt U2[a,b,i,j] := (1/3) * (2*T2[a,b,i,j] + T2[b,a,i,j])
+  return U2
+end
+
+end # module
\ No newline at end of file
diff --git a/src/constants.jl b/src/constants.jl
new file mode 100644
index 0000000..281cfbd
--- /dev/null
+++ b/src/constants.jl
@@ -0,0 +1,71 @@
+"""
+Various constants for the package.
+
+Individual constants are not exported. Use `Constants.<name>` to access them.
+"""
+module Constants
+
+# Major (exact) constants
+""" speed of light in vacuum [``m~s^{-1}``]"""
+const C = 299792458
+""" Boltzmann constant [``J~K^{-1}``]"""
+const KB = 1.380649e-23
+""" Planck constant [``J~s``]"""
+const H = 6.62607015e-34
+""" elementary charge [``C``]"""
+const E = 1.602176634e-19
+""" Avogadro constant [``mol^{-1}``]"""
+const NA = 6.02214076e23
+
+# Measured and combined constants
+""" reduced Planck constant [``J~s``]"""
+const HBAR = H/(2*pi) # 1.0545718176e-34
+""" vacuum magnetic permeability [``N~A^{-2}``]"""
+const MU0 = 1.25663706212e-6
+""" vacuum electric permittivity [``F~m^{-1}``]"""
+const EPS0 = 1/(MU0*C^2) # 8.8541878128e-12
+""" electron mass [``kg``]"""
+const ME = 9.1093837015e-31
+""" proton mass [``kg``]"""
+const MP = 1.67262192369e-27
+""" neutron mass [``kg``]"""
+const MN = 1.67492749804e-27
+""" Bohr radius [``m``]"""
+const A0 = EPS0*H^2/(pi*ME*E^2) # 5.291772109e-11
+""" Hartree energy [``J``]"""
+const HARTREE = HBAR^2/(ME*A0^2) # 4.359744722e-18
+""" atomic mass unit [``kg``]"""
+const AMU = 1.66053906660e-27
+
+# Other constants
+""" kcal/mol [``J~mol^{-1}``]"""
+const KCAL = 4184
+""" Debye [``C~m``]"""
+const DEBYE = 1e-21/C # 3.33564095198152e-30
+
+
+# Transformations between units 
+# length
+""" Bohr to meter [``m~au^{-1}``]"""
+const BOHR2METER = A0
+""" Bohr to angstrom [``\\AA~au^{-1}``]"""
+const BOHR2ANGSTROM = A0*1e10 # 0.5291772109
+# energy
+""" Hartree to eV [``eV~E_h^{-1}``]"""
+const HARTREE2EV = HARTREE/E # 27.211386246
+""" Hartree to kcal/mol [``kcal~mol^{-1}~E_h^{-1}``]"""
+const HARTREE2KCAL = HARTREE*NA/KCAL # 627.509474
+""" Hartree to kJ/mol [``kJ~mol^{-1}~E_h^{-1}``]"""
+const HARTREE2KJ = HARTREE*NA/1000 # 2625.499639
+""" Hartree to cm^{-1} [``cm^{-1}~E_h^{-1}``]"""
+const HARTREE2CM = HARTREE/(H*C*100) # 219474.63
+""" Hartree to Kelvin [``K~E_h^{-1}``]"""
+const HARTREE2K = HARTREE/KB # 315775.025
+# dipole moment
+""" au to Debye [``D~au^{-1}``]"""
+const AU2DEBYE = E*A0/DEBYE # 2.541746
+# mass
+""" atomic mass unit to kg [``kg~u^{-1}``]"""
+const AMU2KG = AMU
+
+end #module
\ No newline at end of file
diff --git a/src/decomptools.jl b/src/decomptools.jl
new file mode 100644
index 0000000..8b1ad1f
--- /dev/null
+++ b/src/decomptools.jl
@@ -0,0 +1,154 @@
+"""
+This module contains functions for tensor decomposition methods.
+"""
+module DecompTools
+using LinearAlgebra, TensorOperations
+# using TSVD
+using IterativeSolvers
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.TensorTools
+using ..ElemCo.OrbTools
+
+export calc_integrals_decomposition, eigen_decompose, svd_decompose, iter_svd_decompose
+export rotate_U2pseudocanonical
+
+"""
+    calc_integrals_decomposition(EC::ECInfo)
+
+  Decompose ``v_{pr}^{qs}`` as ``v_p^{qL} v_r^{sL}`` and store as `mmL`.
+"""
+function calc_integrals_decomposition(EC::ECInfo)
+  pqrs = permutedims(ints2(EC,"::::",:α),(1,3,2,4))
+  n = size(pqrs,1)
+  B, S, Bt = svd(reshape(pqrs, (n^2,n^2)))
+  # display(S)
+  pqrs = nothing
+
+  naux1 = 0
+  for s in S
+    if s > EC.options.cholesky.thr
+      naux1 += 1
+    else
+      break
+    end
+  end
+  #println(naux1)
+  
+  #get integral decomposition
+  pqP = B[:,1:naux1].*sqrt.(S[1:naux1]')
+  save!(EC, "mmL", reshape(pqP, (n,n,naux1)))
+  #B_comparison = pqP * pqP'
+  #println( B_comparison ≈ reshape(pqrs, (n^2,n^2)) )
+end
+
+"""
+    eigen_decompose(T2mat, nvirt, nocc, tol=1e-6)
+
+  Eigenvector-decompose symmetric doubles `T2[ai,bj]` matrix: 
+  ``T^{ij}_{ab} = U^{iX}_a T_{XY} U^{jY}_b δ_{XY}``.
+  Return ``U^iX_a`` as `U[a,i,X]` for ``T_{XX}`` > `tol`
+"""
+function eigen_decompose(T2mat, nvirt, nocc, tol=1e-6)
+  Tval, U = eigen(Symmetric(-T2mat))
+  naux = 0
+  for s in Tval
+    if -s < tol
+      break
+    end
+    naux += 1
+  end
+  # display(Tval[1:naux])
+  # println(naux)
+  return reshape(U[:,1:naux], (nvirt,nocc,naux))
+end
+
+"""
+    svd_decompose(Amat, nvirt, nocc, tol=1e-6)
+
+  SVD-decompose `A[ai,ξ]` as ``U^{iX}_a Σ_X δ_{XY} V^{Y}_{ξ}``.
+  Return ``U^{iX}_a`` as `U[a,i,X]` for ``Σ_X`` > `tol`
+"""
+function svd_decompose(Amat, nvirt, nocc, tol=1e-6)
+  U, S, = svd(Amat)
+  # display(S)
+  naux = 0
+  for s in S
+    if s > tol
+      naux += 1
+    else
+      break
+    end
+  end
+  # display(S[1:naux])
+  println("SVD-basis size: ",naux)
+  return reshape(U[:,1:naux], (nvirt,nocc,naux))
+end
+
+"""
+    svd_decompose(Amat, tol=1e-6)
+
+  SVD-decompose `A[ξ,ξ']` as ``U^{X}_{ξ} Σ_X δ_{XY} V^{Y}_{ξ'}``.
+  Return ``U^{X}_{ξ}`` as `U[ξ,X]` for ``Σ_X`` > `tol`
+"""
+function svd_decompose(Amat, tol=1e-6)
+  U, S, = svd(Amat)
+  # display(S)
+  naux = 0
+  for s in S
+    if s > tol
+      naux += 1
+    else
+      break
+    end
+  end
+  # display(S[1:naux])
+  println("SVD-basis size: ",naux)
+  return U[:,1:naux], S[1:naux]
+end
+
+"""
+    iter_svd_decompose(Amat, nvirt, nocc, naux)
+
+  Iteratively decompose `A[ai,ξ]` as ``U^{iX}_a Σ_X δ_{XY} V^Y_ξ``.
+  Return ``U^{iX}_a`` as `U[a,i,X]` for first `naux` ``Σ_X``
+"""
+function iter_svd_decompose(Amat, nvirt, nocc, naux)
+  # U, S2, Vt = tsvd(Amat, naux )
+  # UaiX = reshape(U[:,1:naux], (nvirt,nocc,naux))
+  # U = nothing
+  # S2 = nothing
+  # Vt = nothing
+  S2, L = svdl(Amat, nsv = naux )
+  # display(S2[1:naux])
+  return reshape(L.P[:,1:naux], (nvirt,nocc,naux))
+  # display(UaiX)
+end
+
+""" 
+    rotate_U2pseudocanonical(EC::ECInfo, UaiX)
+
+  Diagonalize ϵv - ϵo transformed with UaiX (for update).
+  Return eigenvalues and rotated UaiX
+"""
+function rotate_U2pseudocanonical(EC::ECInfo, UaiX)
+  SP = EC.space
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  UaiX2 = deepcopy(UaiX)
+  ϵo, ϵv = orbital_energies(EC)
+  for a in 1:nvirt
+    for i in 1:nocc
+      UaiX2[a,i,:] *= ϵv[a] - ϵo[i]
+    end
+  end
+
+  @tensoropt Fdiff[X,Y] := UaiX[a,i,X] * UaiX2[a,i,Y]
+  diagFdiff = eigen(Symmetric(Fdiff))
+
+  @tensoropt UaiX2[a,i,Y] = diagFdiff.vectors[X,Y] * UaiX[a,i,X]
+  return diagFdiff.values, UaiX2
+end
+
+
+end #module
diff --git a/src/dfcc.jl b/src/dfcc.jl
new file mode 100644
index 0000000..d92348b
--- /dev/null
+++ b/src/dfcc.jl
@@ -0,0 +1,865 @@
+"""
+  DFCoupledCluster
+
+  Density-fitted coupled-cluster methods.
+"""
+module DFCoupledCluster
+using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.MSystem
+using ..ElemCo.ECMethods
+using ..ElemCo.TensorTools
+using ..ElemCo.DecompTools
+using ..ElemCo.OrbTools
+using ..ElemCo.DFTools
+using ..ElemCo.CCTools
+using ..ElemCo.DIIS
+
+export calc_dressed_3idx, calc_svd_dc
+
+"""
+    get_tildevˣˣ(EC::ECInfo)
+
+  Return ``\\tilde v^{XY} = U^{kX}_c U^{lX}_d (2 v_{kl}^{cd} - v_{lk}^{cd} )``
+  with ``v_{kl}^{cd} = v_k^{cL} v_l^{dL'}δ_{LL'}``. 
+
+  The integrals will be read from file `td_^XX`. 
+  If the file does not exist, the integrals will be calculated
+  and stored in file `td_^XX`. 
+  v_k^{cL} and U^{kX}_c are read from files `d_ovL` and `C_voX`.
+"""
+function get_tildevˣˣ(EC::ECInfo)
+  if file_exists(EC, "td_^XX") 
+    return load(EC, "td_^XX")
+  end
+  if !file_exists(EC, "d_ovL") || !file_exists(EC, "C_voX")
+    error("Files d_ovL or C_voX do not exist!")
+  end
+  UvoX = load(EC, "C_voX")
+  ovLfile, ovL = mmap(EC, "d_ovL")
+
+  nocc, nvirt, nL = size(ovL)
+  LBlks = get_auxblks(nL)
+  vdagger_vvoo = zeros(nvirt,nvirt,nocc,nocc)
+  for L in LBlks
+    V_ovL = @view ovL[:,:,L]
+    @tensoropt vdagger_vvoo[a,b,i,j] += V_ovL[i,a,L] * V_ovL[j,b,L]
+  end
+  close(ovLfile)
+  @tensoropt vxx[X,Y] := (2.0*vdagger_vvoo[a,b,i,j] - vdagger_vvoo[a,b,j,i]) * UvoX[a,i,X] * UvoX[b,j,Y]
+  save!(EC, "td_^XX", vxx)
+  return vxx
+end
+
+"""
+    calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2)
+
+  Calculate closed-shell singles and doubles Hylleraas energy
+  using contravariant decomposed doubles amplitudes `T2`=``T_{XY}``
+  or full contravariant doubles amplitude `T2`=``T^{ij}_{ab}``.
+"""
+function calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2)
+  SP = EC.space
+  full_t2 = true
+  if ndims(T2) == 2
+    full_t2 = false
+  elseif ndims(T2) != 4
+    error("Wrong dimensionality of T2!")
+  end
+  if full_t2
+    ovL = load(EC, "d_ovL")
+    @tensoropt ET2 = (2.0 * T2[a,b,i,j] - T2[a,b,j,i]) * (R2[a,b,i,j] + ovL[i,a,L] * ovL[j,b,L])
+    ovL = nothing
+  else
+    vxx = get_tildevˣˣ(EC)
+    @tensoropt ET2 = T2[X,Y] * (vxx[X,Y] + 2.0*R2[X,Y])
+    UvoX = load(EC, "C_voX")
+    @tensoropt ET2 -= T2[X,Y] * ((((R2[X',Y'] * UvoX[a,i,X']) * UvoX[b,j,Y']) * UvoX[a,j,X]) * UvoX[b,i,Y])
+    UvoX = nothing
+  end
+  if length(T1) > 0
+    dfock = load(EC, "df_mm")
+    fov = dfock[SP['o'],SP['v']] + load(EC,"f_mm")[SP['o'],SP['v']] # undressed part should be with factor two
+    @tensoropt ET1 = (fov[i,a] + 2.0 * R1[a,i])*T1[a,i]
+    ET2 += ET1
+  end
+  return ET2
+end
+
+"""
+    calc_deco_doubles_energy(EC::ECInfo, T2)
+
+  Calculate closed-shell doubles energy
+  using decomposed doubles amplitudes `T2`=``T_{XY}``
+  or `T2`=``T^{ij}_{ab}`` using density-fitted integrals.
+"""
+function calc_deco_doubles_energy(EC::ECInfo, T2)
+  if ndims(T2) == 4
+    return calc_df_doubles_energy(EC, T2)
+  elseif ndims(T2) == 2
+    tvxx = get_tildevˣˣ(EC)
+    @tensoropt ET2 = T2[X,Y] * tvxx[X,Y]
+    return ET2
+  else
+    error("Wrong dimensionality of T2: ", ndims(T2))
+  end
+end
+
+"""
+    calc_df_doubles_energy(EC::ECInfo, T2)
+
+  Calculate closed-shell doubles energy using DF integrals 
+  and `T2[a,b,i,j]` = ``T^{ij}_{ab}``.
+"""
+function calc_df_doubles_energy(EC::ECInfo, T2)
+  if !file_exists(EC, "d_ovL")
+    error("File d_ovL does not exist!")
+  end
+  ovL = load(EC, "d_ovL")
+  @tensoropt ET2 = (2.0*T2[a,b,i,j] - T2[a,b,j,i]) * (ovL[i,a,L] * ovL[j,b,L])
+  return ET2
+end
+
+"""
+    calc_dressed_3idx(EC, T1)
+
+  Calculate dressed integrals for 3-index integrals from file `mmL`.
+"""
+function calc_dressed_3idx(EC, T1)
+  mmLfile, mmL = mmap(EC, "mmL")
+  # println(size(mmL))
+  SP = EC.space
+  nL = size(mmL, 3)
+  nocc = length(SP['o'])
+  nvirt = length(SP['v'])
+  # create mmaps for dressed integrals
+  ovLfile, ovL = newmmap(EC, "d_ovL", Float64, (nocc,nvirt,nL))
+  voLfile, voL = newmmap(EC, "d_voL", Float64, (nvirt,nocc,nL))
+  ooLfile, ooL = newmmap(EC, "d_ooL", Float64, (nocc,nocc,nL))
+  vvLfile, vvL = newmmap(EC, "d_vvL", Float64, (nvirt,nvirt,nL))
+
+  LBlks = get_auxblks(nL)
+  for L in LBlks
+    ovL[:,:,L] = mmL[SP['o'],SP['v'],L]
+    V_ovL = @view ovL[:,:,L]
+    V_vvL = mmL[SP['v'],SP['v'],L]
+    @tensoropt V_vvL[a,b,L] -= T1[a,i] * V_ovL[i,b,L]
+    V_voL = mmL[SP['v'],SP['o'],L]
+    @tensoropt V_voL[a,i,L] += T1[b,i] * V_vvL[a,b,L]
+    vvL[:,:,L] = V_vvL;   V_vvL = nothing
+    V_ooL = mmL[SP['o'],SP['o'],L]
+    @tensoropt V_voL[a,i,L] -= T1[a,j] * V_ooL[j,i,L]
+    voL[:,:,L] = V_voL;   V_voL = nothing
+    @tensoropt V_ooL[i,j,L] += T1[b,j] * V_ovL[i,b,L]
+    ooL[:,:,L] = V_ooL;   V_ooL = nothing
+  end
+  closemmap(EC, ovLfile, ovL)
+  closemmap(EC, voLfile, voL)
+  closemmap(EC, ooLfile, ooL)
+  closemmap(EC, vvLfile, vvL)
+  close(mmLfile)
+end
+
+"""
+    save_pseudodressed_3idx(EC)
+
+  Save non-dressed 3-index integrals from file `mmL` to dressed files.
+"""
+function save_pseudodressed_3idx(EC)
+  mmLfile, mmL = mmap(EC, "mmL")
+  # println(size(mmL))
+  SP = EC.space
+  nL = size(mmL, 3)
+  nocc = length(SP['o'])
+  nvirt = length(SP['v'])
+  # create mmaps for dressed integrals
+  ovLfile, ovL = newmmap(EC,"d_ovL",Float64,(nocc,nvirt,nL))
+  voLfile, voL = newmmap(EC,"d_voL",Float64,(nvirt,nocc,nL))
+  ooLfile, ooL = newmmap(EC,"d_ooL",Float64,(nocc,nocc,nL))
+  vvLfile, vvL = newmmap(EC,"d_vvL",Float64,(nvirt,nvirt,nL))
+
+  LBlks = get_auxblks(nL)
+  for L in LBlks
+    ovL[:,:,L] = mmL[SP['o'],SP['v'],L]
+    vvL[:,:,L] = mmL[SP['v'],SP['v'],L]
+    voL[:,:,L] = mmL[SP['v'],SP['o'],L]
+    ooL[:,:,L] = mmL[SP['o'],SP['o'],L]
+  end
+  closemmap(EC, ovLfile, ovL)
+  closemmap(EC, voLfile, voL)
+  closemmap(EC, ooLfile, ooL)
+  closemmap(EC, vvLfile, vvL)
+  close(mmLfile)
+end
+
+"""
+    dress_df_fock(EC, T1)
+
+  Dress DF fock matrix with DF 3-index integrals.
+
+  The dress-contribution is added to the original fock matrix
+  from file `f_mm`. The dressed fock matrix is stored in file `df_mm`.
+"""
+function dress_df_fock(EC, T1)
+  dfock = load(EC, "f_mm")
+  mmLfile, mmL = mmap(EC, "mmL")
+  nL = size(mmL, 3)
+  occ = EC.space['o']
+  virt = EC.space['v']
+
+  LBlks = get_auxblks(nL)
+  for L in LBlks
+    V_mmL = @view mmL[:,:,L]
+    mvL = V_mmL[:,virt,:]
+    @tensoropt vt_moL[p,i,L] := mvL[p,a,L]*T1[a,i]
+    mvL = nothing
+    @tensoropt vt_L[L] := vt_moL[occ,:,:][i,i,L]
+    # exchange
+    omL = V_mmL[occ,:,:]
+    @tensoropt dfock[p,q] -= vt_moL[p,i,L]*omL[i,q,L]
+    omL = nothing
+    # coulomb
+    @tensoropt dfock[p,q] += 2.0*V_mmL[p,q,L]*vt_L[L]
+  end
+  close(mmLfile)
+  # dress external indices
+  dinter = dfock[:,virt]
+  @tensoropt dfock[:,occ][p,j] += dinter[p,b] * T1[b,j]
+  dinter = dfock[occ,:]
+  @tensoropt dfock[virt,:][b,p] -= dinter[j,p] * T1[b,j]
+  save!(EC, "df_mm", dfock)
+end
+
+"""
+    save_pseudo_dress_df_fock(EC)
+
+  Save non-dressed DF fock matrix from file `f_mm` to dressed file `df_mm`.
+"""
+function save_pseudo_dress_df_fock(EC)
+  dfock = load(EC, "f_mm")
+  save!(EC, "df_mm", dfock)
+end
+
+"""
+    calc_doubles_decomposition(EC::ECInfo)
+
+  Decompose ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}``
+"""
+function calc_doubles_decomposition(EC::ECInfo)
+  if EC.options.cc.decompose_full_doubles
+    return calc_doubles_decomposition_with_doubles(EC)
+  else
+    return calc_doubles_decomposition_without_doubles(EC)
+  end
+end
+
+"""
+    calc_doubles_decomposition_without_doubles(EC::ECInfo)
+
+  Decompose ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}`` without explicit
+  calculation of ``T^{ij}_{ab}``.
+
+  The decomposition is done in two steps:
+  1. ``\\bar U^{i\\bar X}_a`` is calculated from ``v_a^{iL}`` using SVD (with threshold [`CcOptions.ampsvdtol`](@ref ECInfos.CcOptions)×`CcOptions.ampsvdfac`);
+  2. MP2 doubles ``T^{i}_{aX}`` are calculated from ``v_a^{iL}`` and ``U^{iX}_a`` and again decomposed using SVD and threshold [`CcOptions.ampsvdtol`](@ref ECInfos.CcOptions).
+  The SVD-basis is rotated to pseudocanonical basis to diagonalize 
+  orbital-energy differences, ``ϵ_X = U^{iX}_{a}(ϵ_a-ϵ_i)U^{iX}_a``.
+  The imaginary shift [`CcOptions.deco_ishiftp`](@ref ECInfos.CcOptions) is used in the denominator in the calculation of the MP2 amplitudes.
+  The orbital energy differences are saved in file `e_X`.
+  The SVD-coefficients ``U^{iX}_a`` are saved in file `C_voX`.
+  The starting guess for doubles ``T_{XY}`` is saved in file `T_XX`.
+  Return full MP2 correlation energy (using the imaginary shift).
+"""
+function calc_doubles_decomposition_without_doubles(EC::ECInfo)
+  println("Decomposition without doubles using threshold ", EC.options.cc.ampsvdtol)
+  flush(stdout)
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  SP = EC.space
+  # first approximation for U^{iX}_a from 3-index integrals v_a^{iL} 
+  # TODO: add shifted Laplace transform!
+  mmLfile, mmL = mmap(EC, "mmL")
+  nL = size(mmL, 3)
+  tol2 = (EC.options.cc.ampsvdtol*EC.options.cc.ampsvdfac)
+  voL = mmL[SP['v'],SP['o'],:]
+  shifti = EC.options.cc.deco_ishiftp
+  fullEMP2 = calc_MP2_from_3idx(EC, voL, shifti)
+  if shifti ≈ 0.0
+    println("MP2 correlation energy: ", fullEMP2)
+  else
+    println("MP2 imaginary shift for decomposition: ", shifti)
+    println("MP2 imaginary shifted correlation energy: ", fullEMP2)
+  end
+  flush(stdout)
+  if EC.options.cc.use_full_t2
+    T2 = try2start_doubles(EC)
+    if size(T2) != (nvirt,nvirt,nocc,nocc)
+      T2 = calc_MP2_amplitudes_from_3idx(EC, voL, shifti)
+    end
+    save!(EC, "T_vvoo", T2)
+    T2 = nothing
+  end
+  UaiX = svd_decompose(reshape(voL, (nvirt*nocc,nL)), nvirt, nocc, tol2)
+  # UaiX = calc_3idx_svd_decomposition(EC, voL) 
+  ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  # calculate rhs: v_{aX}^{i} = v_a^{iL} 𝟙_{LL} v_b^{jL} (U_b^{jX})^† 
+  @tensoropt voX[a,i,X] := voL[a,i,L] * (voL[b,j,L] * UaiX[b,j,X])
+  # calculate half-decomposed imaginary-shifted MP2 amplitudes 
+  # T^i_{aX} = -v_{aX}^{i} * (ϵ_a - ϵ_i + ϵ_X)/((ϵ_a - ϵ_i - ϵ_X)^2 + ω)
+  # TODO: use a better method than MP2
+  ϵo, ϵv = orbital_energies(EC)
+  for I ∈ CartesianIndices(voX)
+    a,i,X = Tuple(I)
+    den = ϵX[X] + ϵv[a] - ϵo[i]
+    voX[I] *= -den/(den^2 + shifti)
+  end
+  naux = size(voX, 3)
+  # decompose T^i_{aX}
+  UaiX = svd_decompose(reshape(voX, (nvirt*nocc,naux)), nvirt, nocc, EC.options.cc.ampsvdtol)
+  ϵX, UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  save!(EC, "e_X", ϵX)
+  #display(UaiX)
+  naux = length(ϵX)
+  save!(EC, "C_voX", UaiX)
+  # calc starting guess for T_XY
+  @tensoropt v_XL[X,L] := UaiX[a,i,X] * voL[a,i,L]
+  @tensoropt v_XX[X,Y] := v_XL[X,L] * v_XL[Y,L]
+  for I ∈ CartesianIndices(v_XX)
+    X,Y = Tuple(I)
+    den = ϵX[X] + ϵX[Y]
+    v_XX[I] *= -den/(den^2 + shifti)
+  end
+  save!(EC, "T_XX", v_XX)
+  # save!(EC, "T_XX", zeros(size(v_XX)))
+  return fullEMP2
+end
+
+"""
+    calc_doubles_decomposition_with_doubles(EC::ECInfo)
+
+  Decompose ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}`` using explicit doubles amplitudes ``T^{ij}_{ab}``.
+"""
+function calc_doubles_decomposition_with_doubles(EC::ECInfo)
+  println("Decomposition with doubles using threshold ", EC.options.cc.ampsvdtol)
+  flush(stdout)
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  SP = EC.space
+  mmLfile, mmL = mmap(EC, "mmL")
+  nL = size(mmL, 3)
+  voL = mmL[SP['v'],SP['o'],:]
+  T2 = try2start_doubles(EC)
+  if size(T2) != (nvirt,nvirt,nocc,nocc)
+    println("Use MP2 doubles for decomposition")
+    flush(stdout)
+    shifti = EC.options.cc.deco_ishiftp
+    T2 = calc_MP2_amplitudes_from_3idx(EC, voL, shifti)
+  end
+  if EC.options.cc.use_full_t2
+    save!(EC, "T_vvoo", T2)
+  end
+  println("decompose full doubles (can be slow!)")
+  flush(stdout)
+  UaiX = svd_decompose(reshape(permutedims(T2, (1,3,2,4)), (nvirt*nocc,nvirt*nocc)), nvirt, nocc, EC.options.cc.ampsvdtol)
+  ϵX, UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  save!(EC, "e_X", ϵX)
+  #display(UaiX)
+  naux = length(ϵX)
+  save!(EC, "C_voX", UaiX)
+  if !EC.options.cc.use_full_t2
+    # calc starting guess for T_XY
+    @tensoropt v_XL[X,L] := UaiX[a,i,X] * voL[a,i,L]
+    @tensoropt v_XX[X,Y] := v_XL[X,L] * v_XL[Y,L]
+    for I ∈ CartesianIndices(v_XX)
+      X,Y = Tuple(I)
+      den = ϵX[X] + ϵX[Y]
+      v_XX[I] *= -den/(den^2 + shifti)
+    end
+    save!(EC, "T_XX", v_XX)
+    # save!(EC, "T_XX", zeros(size(v_XX)))
+  end
+  return 0.0
+end
+
+"""
+    calc_3idx_svd_decomposition(EC::ECInfo, full_voL::AbstractArray)
+
+  Calculate ``U^{iX}_a`` from ``v_a^{iL}`` using SVD.
+
+  Version without holding all ``v_a^{iL}`` integrals in memory.
+  `full_voL` is the full 3-index integral ``v_a^{iL}`` (can be mmaped).
+"""
+function calc_3idx_svd_decomposition(EC::ECInfo, full_voL::AbstractArray)
+  W_LL = zeros(nL,nL)
+  # generate ``W^{LL'} = v_a^{iL} v_a^{iL'}`` for SVD
+  oBlks = get_spaceblocks(1:length(SP['o']))
+  for oblk in oBlks
+    voL = full_voL[:,oblk,:]
+    @tensoropt W_LL[L,L'] += voL[a,i,L] * voL[a,i,L']
+  end
+  # decompose W^{LL'} = V_{LX} Σ^{XX'} V^†_{X'L}
+  Vmat, Σ = svd_decompose(W_LL, tol2)
+  # calculate U^{iX}_a = v_a^{iL} V_{LX} Σ^{-1/2}_{XX}
+  LBlks = get_auxblks(nL)
+  nX = length(Σ)
+  UaiX = zeros(nvirt,nocc,nX)
+  for L in LBlks
+    voL = full_voL[:,:,L]
+    @tensoropt UaiX[a,i,X] += voL[a,i,L] * Vmat[L,:][L,X] 
+  end
+  UaiX = reshape(reshape(UaiX, nvirt*nocc, nX) ./= sqrt.(Σ)', nvirt, nocc, nX)
+  return UaiX
+end
+
+
+"""
+    calc_MP2_from_3idx(EC::ECInfo, voL::AbstractArray, ishift)
+
+  Calculate MP2 energy from ``v_a^{iL}``.
+  
+  The imaginary shift ishift is used in the denominator in the calculation of the MP2 amplitudes.
+"""
+function calc_MP2_from_3idx(EC::ECInfo, voL::AbstractArray, ishift)
+  @tensoropt vvoo[a,b,i,j] := voL[a,i,L] * voL[b,j,L]
+  ϵo, ϵv = orbital_energies(EC)
+  nocc = length(ϵo)
+  nvirt = length(ϵv)
+  EMP2 = 0.0
+  t_vvo = zeros(nvirt,nvirt,nocc)
+  for j = 1:nocc
+    vvo = @view vvoo[:,:,:,j]
+    if ishift ≈ 0.0
+      for I ∈ CartesianIndices(vvo)
+        a,b,i = Tuple(I)
+        den = -ϵv[a] - ϵv[b] + ϵo[i] + ϵo[j]
+        t_vvo[I] = vvo[I] / den
+      end
+    else
+      for I ∈ CartesianIndices(vvo)
+        a,b,i = Tuple(I)
+        den = -ϵv[a] - ϵv[b] + ϵo[i] + ϵo[j]
+        t_vvo[I] = vvo[I] * den/(den^2 + ishift)
+      end
+    end
+    @tensoropt EMP2 += vvo[a,b,i] * (2.0*t_vvo[a,b,i]-t_vvo[b,a,i])
+  end
+  return EMP2
+end
+
+"""
+    calc_MP2_amplitudes_from_3idx(EC::ECInfo, voL::AbstractArray, ishift)
+
+  Calculate MP2 amplitudes from ``v_a^{iL}``.
+  
+  The imaginary shift ishift is used in the denominator in the calculation of the MP2 amplitudes.
+"""
+function calc_MP2_amplitudes_from_3idx(EC::ECInfo, voL::AbstractArray, ishift)
+  @tensoropt vvoo[a,b,i,j] := voL[a,i,L] * voL[b,j,L]
+  ϵo, ϵv = orbital_energies(EC)
+  if ishift ≈ 0.0
+    for I ∈ CartesianIndices(vvoo)
+      a,b,i,j = Tuple(I)
+      den = -ϵv[a] - ϵv[b] + ϵo[i] + ϵo[j]
+      vvoo[I] /= den
+    end
+  else
+    for I ∈ CartesianIndices(vvoo)
+      a,b,i,j = Tuple(I)
+      den = -ϵv[a] - ϵv[b] + ϵo[i] + ϵo[j]
+      vvoo[I] *= den/(den^2 + ishift)
+    end
+  end
+  return vvoo
+end
+
+"""
+    contravariant_deco_doubles(EC::ECInfo, T2, projx=false)
+
+  Calculate contravariant doubles amplitudes
+  ``T̃^{ij}_{ab} = 2T^{ij}_{ab} - T^{ij}_{ba}``
+   with
+  ``T^{ij}_{ab} = U^{iX}_a U^{jY}_b T_{XY}``.
+  If `projx` is true, the projected exchange is returned:
+  ``T̃_{XY} = U^{†a}_{iX} U^{†b}_{jY} T̃^{ij}_{ab}``
+"""
+function contravariant_deco_doubles(EC::ECInfo, T2, projx=false)
+  UvoX = load(EC, "C_voX")
+  # calc T^{ij}_{ab} = U^{iX}_a U^{jY}_b T_{XY}
+  @tensoropt Tabij[a,b,i,j] := UvoX[a,i,X] * (UvoX[b,j,Y] * T2[X,Y])
+  if projx
+    # calc \tilde T_{XY}
+    @tensoropt tT2[X,Y] := (2.0 * Tabij[a,b,i,j] - Tabij[b,a,i,j])*UvoX[a,i,X]*UvoX[b,j,Y]
+  else
+    @tensoropt tT2[a,b,i,j] := 2.0 * Tabij[a,b,i,j] - Tabij[b,a,i,j]
+  end
+  return tT2
+end
+
+"""
+    calc_vᵥᵒˣ(EC::ECInfo)
+
+  Calculate ``\\hat v_a^{iX} = \\hat v_{ak}^{ci} U^{kX}_c`` 
+  with ``\\hat v_{ak}^{ci} = \\hat v_a^{cL} \\hat v_k^{iL}`` 
+  and ``U^{kX}_c`` from file `C_voX`.
+"""
+function calc_vᵥᵒˣ(EC::ECInfo)
+  if !file_exists(EC, "C_voX")
+    error("File C_voX does not exist!")
+  end
+  vvLfile, vvL = mmap(EC, "d_vvL")
+  ooLfile, ooL = mmap(EC, "d_ooL")
+  nL = size(vvL, 3)
+  nocc = size(ooL,1)
+  nvirt = size(vvL,1)
+  vvoo = zeros(nvirt,nvirt,nocc,nocc) 
+  LBlks = get_auxblks(nL)
+  for L in LBlks
+    V_vvL = @view vvL[:,:,L]
+    V_ooL = @view ooL[:,:,L]
+    # ``v_{ak}^{ci} = v_a^{cL} v_k^{iL}``
+    @tensoropt vvoo[a,c,k,i] += V_vvL[a,c,L] * V_ooL[k,i,L]
+  end
+  close(vvLfile)
+  close(ooLfile)
+  UvoX = load(EC, "C_voX")
+  @tensoropt v_voX[a,i,X] := vvoo[a,c,k,i] * UvoX[c,k,X]
+  return v_voX
+end
+
+
+"""
+    calc_svd_dcsd_residual(EC::ECInfo, T1, T2)
+
+  Calculate decomposed closed-shell DCSD residual with
+  ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}`` and
+  ``R_{XY}=U^{iX†}_a U^{jY†}_b R^{ij}_{ab}``.
+  `T2` contains decomposed amplitudes ``T_{XY}`` or full amplitudes ``T^{ij}_{ab}``.
+ 
+  If `T2` is ``T^{ij}_{ab}``, the residual is also returned in full form.
+"""
+function calc_svd_dcsd_residual(EC::ECInfo, T1, T2)
+  t1 = time_ns()
+  if length(T1) > 0
+    #get dressed integrals
+    calc_dressed_3idx(EC, T1)
+    dress_df_fock(EC, T1)
+    t1 = print_time(EC, t1, "dressed 3-idx integrals", 2)
+  end
+  UvoX = load(EC, "C_voX")
+  use_projected_exchange = EC.options.cc.use_projx
+  project_amps_vovo_t2 = EC.options.cc.project_vovo_t2 < 2
+
+  if ndims(T2) == 4
+    # T2 and R2 are full amplitudes/residuals ``T/R^{ij}_{ab}``
+    full_t2 = true
+    full_tt2 = true
+    # project amplitudes onto SVD-basis
+    @tensoropt dT2[X,Y] := (T2[a,b,i,j] * UvoX[a,i,X]) * UvoX[b,j,Y]
+    @tensoropt tT2[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[a,b,j,i]
+    if use_projected_exchange
+      error("Projected exchange not implemented for full T2!")
+    end
+  elseif ndims(T2) == 2
+    # T2 and R2 are decomposed amplitudes/residuals ``T/R_{XY}``
+    full_t2 = false
+    # if use_projected_exchange: the contravariant amplitudes are projected
+    # onto the SVD-basis
+    full_tt2 = !use_projected_exchange
+    dT2 = T2
+    tT2 = contravariant_deco_doubles(EC, T2, use_projected_exchange)
+  else
+    error("Wrong dimensionality of T2!")
+  end
+  SP = EC.space
+  dfock = load(EC, "df_mm")
+  if length(T1) > 0
+    R1 = dfock[SP['v'],SP['o']]
+  else
+    R1 = Float64[]
+  end
+  R2 = zeros(size(T2))
+  if full_t2
+    dR2 = zeros(size(dT2))
+  else
+    dR2 = R2
+  end
+  x_vv = dfock[SP['v'],SP['v']]
+  x_oo = dfock[SP['o'],SP['o']]
+  voLfile, voL = mmap(EC, "d_voL")
+  ovLfile, ovL = mmap(EC, "d_ovL")
+  # if project_amps_vovo_t2: ``v_a^{iX} = v_a^{kXL} v_{k}^{iL}``
+  # otherwise: ``v_{kX}^{c} = v_{iX}^{cL} v_{k}^{iL}``    
+  v_voX = zeros(size(UvoX))
+  vvLfile, vvL = mmap(EC, "d_vvL")
+  ooLfile, ooL = mmap(EC, "d_ooL")
+  f_ov = dfock[SP['o'],SP['v']]
+  if length(R1) > 0
+    if full_tt2
+      # ``R^i_a += f_k^c \tilde T^{ik}_{ac}``
+      @tensoropt R1[a,i] += f_ov[k,c] * tT2[a,c,i,k]
+    else
+      # ``R^i_a += f_k^c U^{kX}_c \tilde T_{XY} U^{iY}_{a}``
+      @tensoropt R1[a,i] += (f_ov[k,c] * UvoX[c,k,X]) * tT2[X,Y] * UvoX[a,i,Y]
+    end
+  end
+  f_ov = nothing
+  nL = size(voL, 3)
+  nX = size(UvoX, 3)
+  LBlks = get_auxblks(nL)
+  XBlks = get_auxblks(nX)
+  for L in LBlks
+    V_ovL = @view ovL[:,:,L]
+    if full_tt2
+      # ``Y_a^{iL} = v_k^{cL} \tilde T^{ik}_{ac}``
+      @tensoropt Y_voL[a,i,L] := V_ovL[k,c,L] * tT2[a,c,i,k] 
+      if !full_t2
+        # ``Y_X^L = Y_a^{iL} U^{†a}_{iX}`` 
+        @tensoropt W_XL[X,L] := Y_voL[a,i,L] * UvoX[a,i,X]
+      end
+    else
+      # ``Y_X^L = (v_k^{cL} U^{kY}_c) \tilde T_{XY}``) 
+      @tensoropt W_XL[X,L] := (UvoX[b,j,Y] * V_ovL[j,b,L]) * tT2[X,Y] 
+      # ``Y_a^{kL} = Y_X^L U^{kX}_a``
+      @tensoropt Y_voL[a,k,L] := UvoX[a,k,X] * W_XL[X,L]
+    end
+    # ``x_a^c -= 0.5 Y_a^{kL} v_k^{cL}``
+    @tensoropt x_vv[a,c] -= 0.5 * Y_voL[a,k,L] * V_ovL[k,c,L]
+    # ``x_k^i += 0.5 Y_c^{iL} v_k^{cL}``
+    @tensoropt x_oo[k,i] += 0.5 * Y_voL[c,i,L] * V_ovL[k,c,L]
+    # ``v_X^L = U^{†a}_{iX} v_a^{iL}``
+    V_voL = @view voL[:,:,L]
+    if full_t2
+      @tensoropt vY_voL[a,i,L] := V_voL[a,i,L] + Y_voL[a,i,L]
+      # ``R^{ij}_{ab} += (v+Y)_a^{iL} (v+Y)_b^{jL'}_Y δ_{LL'}``
+      @tensoropt R2[a,b,i,j] += vY_voL[a,i,L] * vY_voL[b,j,L]
+      vY_voL = nothing
+    else
+      @tensoropt W_XL[X,L] += V_voL[a,i,L] * UvoX[a,i,X]
+      # ``R_{XY} += (v+Y)^L_X (v+Y)^{L'}_Y δ_{LL'}``
+      @tensoropt R2[X,Y] += W_XL[X,L] * W_XL[Y,L]
+    end
+
+    V_vvL = @view vvL[:,:,L]
+    V_ooL = @view ooL[:,:,L]
+    if length(R1) > 0
+      # ``R^i_a += v_a^{cL} Y_c^{iL}``
+      @tensoropt R1[a,i] += V_vvL[a,c,L] * Y_voL[c,i,L]
+      # ``R^i_a -= v_k^{iL} Y_a^{kL}``
+      @tensoropt R1[a,i] -= V_ooL[k,i,L] * Y_voL[a,k,L]
+    end
+    v_XLX = zeros(nX,length(L),nX)
+    if project_amps_vovo_t2
+      # ``v_{X'}^{XL}`` as v[X',L,X]
+      for X in XBlks
+        V_UvoX = @view UvoX[:,:,X]
+        V_v_voX = @view v_voX[:,:,X]
+        V_v_XLX = @view v_XLX[:,:,X]
+        # ``v_a^{kXL} = v_a^{cL} U^{kX}_{c}``
+        @tensoropt v_voXL[a,k,X,L] := V_vvL[a,c,L] * V_UvoX[c,k,X]
+        # ``v_a^{iX} = v_a^{kXL} v_{k}^{iL}``    
+        @tensoropt V_v_voX[a,i,X] += v_voXL[a,k,X,L] * V_ooL[k,i,L]
+        # ``v_{X'}^{XL} = (v_a^{iXL} - v_k^{iL} U^{kX}_a) U^{†a}_{iX'}``
+        @tensoropt V_v_XLX[X',L,X] = (v_voXL[a,i,X,L] - V_ooL[k,i,L] * V_UvoX[a,k,X]) * UvoX[a,i,X'] 
+      end
+      @tensoropt dR2[X,Y] += v_XLX[X,L,X'] * (dT2[X',Y'] * v_XLX[Y,L,Y'])
+    else
+      # ``v_X^{X'L}`` as v[X',L,X]
+      for X in XBlks
+        V_UvoX = @view UvoX[:,:,X]
+        V_v_voX = @view v_voX[:,:,X]
+        V_v_XLX = @view v_XLX[:,:,X]
+        # ``v_{kX}^{cL} = v_a^{cL} U^{†a}_{kX}``
+        @tensoropt v_oXvL[k,X,c,L] := V_vvL[a,c,L] * V_UvoX[a,k,X]
+        # ``v_{kX}^{c} = v_{iX}^{cL} v_{k}^{iL}``    
+        @tensoropt V_v_voX[c,k,X] += v_oXvL[i,X,c,L] * V_ooL[k,i,L]
+        # ``v_X^{X'L} = (v_{kX}^{cL} - v_k^{iL} U^{†c}_{iX}) U^{kX'}_c``
+        @tensoropt V_v_XLX[X',L,X] = (v_oXvL[k,X,c,L] - V_ooL[k,i,L] * V_UvoX[c,i,X]) * UvoX[c,k,X']
+      end
+      @tensoropt dR2[X,Y] += v_XLX[X',L,X] * (dT2[X',Y'] * v_XLX[Y',L,Y])
+    end
+  end
+  close(voLfile)
+  close(ovLfile)
+  close(vvLfile)
+  close(ooLfile)
+  if full_t2
+    @tensoropt RR2[a,b,i,j] := x_vv[a,c] * T2[c,b,i,j] - x_oo[k,i] * T2[a,b,k,j]
+    if project_amps_vovo_t2
+      if EC.options.cc.project_vovo_t2 == 0
+        # project both sides
+        @tensoropt W_XX[X,X'] := v_voX[a,i,X'] * UvoX[a,i,X]
+        @tensoropt dR2[X,Y] -= W_XX[X,X'] * dT2[X',Y] + dT2[X,Y'] * W_XX[Y,Y']
+      else
+        @tensoropt RR2[a,b,i,j] -= v_voX[a,i,X] * (T2[c,b,k,j] * UvoX[c,k,X]) 
+      end
+    else
+      @tensoropt RR2[a,b,i,j] -= UvoX[a,i,X] * (T2[c,b,k,j] * v_voX[c,k,X]) 
+      if EC.options.cc.project_vovo_t2 == 3
+        # robust fitting
+        @tensoropt W_XX[X,X'] := v_voX[c,k,X] * UvoX[c,k,X']
+        @tensoropt dR2[X,Y] += W_XX[X,X'] * dT2[X',Y] + dT2[X,Y'] * W_XX[Y,Y']
+        v_voX = calc_vᵥᵒˣ(EC) 
+        @tensoropt RR2[a,b,i,j] -= v_voX[a,i,X] * (T2[c,b,k,j] * UvoX[c,k,X]) 
+      end
+    end
+    @tensoropt R2[a,b,i,j] += RR2[a,b,i,j] + RR2[b,a,j,i]
+    # project dR2 to full basis
+    @tensoropt R2[a,b,i,j] += (dR2[X,Y] * UvoX[a,i,X]) * UvoX[b,j,Y]
+  else
+    if project_amps_vovo_t2
+      # ``W_X^{X'} = (x_a^c U^{iX'}_{c} - x_k^i U^{kX'}_{a} - v_a^{iX'}) U^{†a}_{iX}``
+      @tensoropt W_XX[X,X'] := (x_vv[a,c] * UvoX[c,i,X'] - x_oo[k,i] * UvoX[a,k,X'] - v_voX[a,i,X']) * UvoX[a,i,X]
+    else
+      # ``W_X^{X'} = (x_a^c U^{†a}_{kX} - x_k^i U^{†c}_{iX} - v_{kX}^c) U^{kX'}_c``
+      @tensoropt W_XX[X,X'] := (x_vv[a,c] * UvoX[a,k,X] - x_oo[k,i] * UvoX[c,i,X] - v_voX[c,k,X]) * UvoX[c,k,X']
+    end
+    v_voX = nothing
+    # ``R_{XY} += W_X^{X'} T_{X'Y} + T_{XY'} W_{Y}^{Y'}``
+    @tensoropt R2[X,Y] += W_XX[X,X'] * T2[X',Y] + T2[X,Y'] * W_XX[Y,Y']
+    W_XX = nothing
+  end
+
+  return R1, R2
+end
+
+function additional_info(EC::ECInfo)
+  return """Convergence threshold:  $(EC.options.cc.thr)
+            Max. iterations:        $(EC.options.cc.maxit)
+            Core type:              $(EC.options.wf.core)
+            Level shifts:           $(EC.options.cc.shifts) $(EC.options.cc.shiftp)
+            SVD-tolerance:          $(EC.options.cc.ampsvdtol)
+            SVD-factor for 2-step:  $(EC.options.cc.ampsvdfac)
+            # occupied orbitals to freeze:    $(EC.options.wf.freeze_nocc)
+            # virtual orbitals to freeze:     $(EC.options.wf.freeze_nvirt)
+            Projected contravariant exchange: $(EC.options.cc.use_projx)
+            Projection in pp-hh term:         $(EC.options.cc.project_vovo_t2)
+            Use full T2 for N^5 terms:        $(EC.options.cc.use_full_t2)"""
+end
+
+"""
+    calc_svd_dc(EC::ECInfo, method::AbstractString)
+
+  Calculate decomposed closed-shell DCSD or DCD with
+  ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}``.
+"""
+function calc_svd_dc(EC::ECInfo, method::AbstractString)
+  calc_svd_dc(EC, ECMethod(method))
+end
+
+"""
+    calc_svd_dc(EC::ECInfo, method::ECMethod)
+
+  Calculate decomposed closed-shell DCSD or DCD with
+  ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}``.
+
+  Currently only DC methods are supported. 
+  The integrals are calculated using density fitting.
+  The starting guess for SVD-coefficients is calculated without doubles,
+  see [`calc_doubles_decomposition_without_doubles`](@ref).
+"""
+function calc_svd_dc(EC::ECInfo, method::ECMethod)
+  t1 = time_ns()
+  methodname = "SVD-"*method_name(method)
+  print_info(methodname, additional_info(EC))
+  setup_space_ms!(EC)
+  flush(stdout)
+  if method.theory != "DC"
+    error("Only DC methods are supported in SVD!")
+  end
+  do_sing = (method.exclevel[1] == :full)
+  # integrals
+  cMO = load_orbitals(EC, EC.options.wf.orb)
+  ERef = generate_DF_integrals(EC, cMO)
+  cMO = nothing
+  println("Reference energy: ", ERef)
+  println()
+
+  space_save = save_space(EC)
+  freeze_core!(EC, EC.options.wf.core, EC.options.wf.freeze_nocc)
+  freeze_nvirt!(EC, EC.options.wf.freeze_nvirt)
+
+  # decomposition and starting guess
+  fullEMP2 = calc_doubles_decomposition(EC)
+  if do_sing
+    T1 = read_starting_guess4amplitudes(EC, 1)
+  else
+    T1 = Float64[]
+  end
+  save_pseudodressed_3idx(EC)
+  save_pseudo_dress_df_fock(EC)
+  diis = Diis(EC)
+
+  NormR1 = 0.0
+  NormT1 = 0.0
+  NormT2 = 0.0
+  R1 = Float64[]
+  Eh = 0.0
+  t0 = time_ns()
+  if EC.options.cc.use_full_t2
+    T2 = load(EC,"T_vvoo")
+  else
+    T2 = load(EC,"T_XX")
+  end
+  # calc starting guess energy 
+  truncEMP2 = calc_deco_doubles_energy(EC, T2)
+  println("Starting guess energy: ", truncEMP2)
+  println()
+  converged = false
+  println("Iter     SqNorm      Energy      DE          Res         Time")
+  for it in 1:EC.options.cc.maxit
+    t1 = time_ns()
+    R1, R2 = calc_svd_dcsd_residual(EC, T1, T2)
+    # println("R1: ", norm(R1))
+    # println("R2: ", norm(R2))
+    t1 = print_time(EC,t1,"ccsd residual",2)
+    Eh = calc_deco_hylleraas(EC, T1, T2, R1, R2)
+    NormT2 = calc_deco_doubles_norm(T2)
+    NormR2 = calc_deco_doubles_norm(R2)
+    if do_sing
+      NormT1 = calc_singles_norm(T1)
+      NormR1 = calc_singles_norm(R1)
+      T1 += update_singles(EC, R1)
+    end
+    T2 += update_deco_doubles(EC, R2)
+    T1, T2 = perform(diis, [T1,T2], [R1,R2])
+    En = calc_deco_doubles_energy(EC, T2)
+    if do_sing
+      En += calc_singles_energy_using_dfock(EC, T1)
+    end
+    ΔE = En - Eh
+    NormR = NormR1 + NormR2
+    NormT = 1.0 + NormT1 + NormT2
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
+    flush(stdout)
+    if NormR < EC.options.cc.thr
+      converged = true
+      break
+    end
+  end
+  if !converged
+    println("$methodname not converged!")
+  end
+  try2save_singles!(EC, T1)
+  try2save_doubles!(EC, T2)
+  println()
+  @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
+  println()
+  println("$methodname correlation energy: ", Eh)
+  println("$methodname total energy: ", Eh + ERef)
+  println()
+  if !EC.options.cc.use_full_t2
+    println("$methodname corrected correlation energy: ", Eh + fullEMP2 - truncEMP2)
+    println("$methodname corrected total energy: ", Eh + ERef + fullEMP2 - truncEMP2)
+    println()
+  end
+  flush(stdout)
+  delete_temporary_files!(EC)
+  restore_space!(EC, space_save)
+  draw_endline()
+  return Eh
+
+end
+
+end # module DFCoupledCluster
diff --git a/src/dfdump.jl b/src/dfdump.jl
new file mode 100644
index 0000000..f149e57
--- /dev/null
+++ b/src/dfdump.jl
@@ -0,0 +1,213 @@
+""" generate fcidump using df integrals and store in dumpfile """
+module DfDump
+using LinearAlgebra, TensorOperations
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.OrbTools
+using ..ElemCo.MSystem
+using ..ElemCo.FockFactory
+using ..ElemCo.FciDump
+using ..ElemCo.TensorTools
+using ..ElemCo.DFTools
+using ..ElemCo.Utils
+
+export dfdump
+
+"""
+    generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces)
+
+  Generate `int2`, `int1` and `int0` integrals for fcidump using density fitting.
+
+  `mp2fit` basis is used for `int2` integrals, and `jkfit` basis-correction is
+  used for `int1` and `int0` integrals. 
+  `full_spaces` is a dictionary with spaces without frozen orbitals.
+"""
+function generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces)
+  @assert !fdump.uhf "Use generate_integrals(EC, fdump, cMOa, cMOb, full_spaces) for UHF"
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, "mp2fit")
+  jkfit = generate_basis(EC.ms, "jkfit")
+  core_orbs = setdiff(full_spaces['o'], EC.space['o'])
+  wocore = setdiff(1:size(cMO,2), core_orbs)
+
+  PQ = ERI_2e2c(bfit)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
+  PQ = nothing
+  μνP = ERI_2e3c(bao,bfit)
+  @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
+  μνP = nothing
+  M = nothing
+  cMOval = cMO[:,wocore]
+  @tensoropt pqL[p,q,L] := cMOval[μ,p] * μνL[μ,ν,L] * cMOval[ν,q]
+  μνL = nothing
+  @assert fdump.triang # store only upper triangle
+  # <pr|qs> = sum_L pqL[p,q,L] * pqL[r,s,L]
+  norbs = length(wocore)
+  println("norbs: ", norbs)
+  fdump.int2 = zeros(norbs,norbs,(norbs+1)*norbs÷2)
+  Threads.@threads for s = 1:size(pqL,1)
+    q = 1:s # only upper triangle
+    Iq = uppertriangular_range(s)
+    @tensoropt fdump.int2[:,:,Iq][p,r,q] = pqL[:,q,:][p,q,L] * pqL[:,s,:][r,L]
+  end
+  pqL = nothing
+
+  hAO = kinetic(bao) + nuclear(bao)
+  cMO2 = cMO[:,full_spaces['o']]
+  @tensoropt hii = cMO2[μ,i] * hAO[μ,ν] * cMO2[ν,i]
+  # fock matrix from fdump.int2
+  ncore_orbs = length(core_orbs)
+  spm = 1:norbs
+  @assert core_orbs == 1:ncore_orbs "Only simple 1:ncore_orbs core orbitals implemented"
+  spo = EC.space['o'] .- ncore_orbs
+  @tensoropt begin 
+    fock[p,q] := 2.0*detri_int2(fdump.int2, norbs, spm, spo, spm, spo)[p,i,q,i] 
+    fock[p,q] -= detri_int2(fdump.int2, norbs, spm, spo, spo, spm)[p,i,i,q]
+  end
+  space_save = save_space(EC)
+  restore_space!(EC, full_spaces)
+  generate_AO_DF_integrals(EC, "jkfit"; save3idx=false)
+  fock_jkfit = gen_dffock(EC, cMO, bao, jkfit)
+  restore_space!(EC, space_save)
+  fock_jkfitMO = cMO' * fock_jkfit * cMO
+  fdump.int1 = fock_jkfitMO[wocore,wocore] - fock
+  Enuc = nuclear_repulsion(EC.ms)
+  fdump.int0 = Enuc + hii + sum(diag(fock_jkfitMO)[core_orbs]) - sum(diag(fdump.int1)[spo])
+
+  # reference energy
+  eRef = Enuc + hii + sum(diag(fock_jkfitMO)[full_spaces['o']]) 
+  println("Reference energy: ", eRef)
+end
+
+"""
+    generate_integrals(EC::ECInfo, fdump::FDump, cMOa, cMOb, full_spaces)
+
+  Generate `int2aa`, `int2bb`, `int2ab`, `int1a`, `int1b` and `int0` integrals for fcidump using density fitting.
+
+  `mp2fit` basis is used for `int2` integrals, and `jkfit` basis-correction is
+  used for `int1` and `int0` integrals. 
+  `full_spaces` is a dictionary with spaces without frozen orbitals.
+"""
+function generate_integrals(EC::ECInfo, fdump::FDump, cMOa, cMOb, full_spaces)
+  @assert fdump.uhf "Use generate_integrals(EC, fdump, cMO, full_spaces) for RHF"
+  @assert size(cMOa) == size(cMOb) "cMOa and cMOb must have the same size"
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, "mp2fit")
+  jkfit = generate_basis(EC.ms, "jkfit")
+  core_orbs = setdiff(full_spaces['o'], EC.space['o'])
+  @assert core_orbs == setdiff(full_spaces['O'], EC.space['O']) "Core space must be the same for α and β orbitals"
+  wocore = setdiff(1:size(cMOa,2), core_orbs)
+
+  PQ = ERI_2e2c(bfit)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
+  PQ = nothing
+  μνP = ERI_2e3c(bao,bfit)
+  @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
+  μνP = nothing
+  M = nothing
+
+  cMOaval = cMOa[:,wocore]
+  cMObval = cMOb[:,wocore]
+  @tensoropt pqLa[p,q,L] := cMOaval[μ,p] * μνL[μ,ν,L] * cMOaval[ν,q]
+  @tensoropt pqLb[p,q,L] := cMObval[μ,p] * μνL[μ,ν,L] * cMObval[ν,q]
+  μνL = nothing
+  @assert fdump.triang # store only upper triangle for same-spin integrals
+  # <pr|qs> = sum_L pqL[p,q,L] * pqL[r,s,L]
+  norbs = length(wocore)
+  println("norbs: ", norbs)
+  @tensoropt fdump.int2ab[p,r,q,s] := pqLa[p,q,L] * pqLb[r,s,L]
+  fdump.int2aa = zeros(norbs,norbs,(norbs+1)*norbs÷2)
+  Threads.@threads for s = 1:size(pqLa,1)
+    q = 1:s # only upper triangle
+    Iq = uppertriangular_range(s)
+    @tensoropt fdump.int2aa[:,:,Iq][p,r,q] = pqLa[:,q,:][p,q,L] * pqLa[:,s,:][r,L]
+  end
+  pqLa = nothing
+  fdump.int2bb = zeros(norbs,norbs,(norbs+1)*norbs÷2)
+  Threads.@threads for s = 1:size(pqLb,1)
+    q = 1:s # only upper triangle
+    Iq = uppertriangular_range(s)
+    @tensoropt fdump.int2bb[:,:,Iq][p,r,q] = pqLb[:,q,:][p,q,L] * pqLb[:,s,:][r,L]
+  end
+  pqLb = nothing
+
+  hAO = kinetic(bao) + nuclear(bao)
+  cMOao = cMOa[:,full_spaces['o']]
+  @tensoropt haii = cMOao[μ,i] * hAO[μ,ν] * cMOao[ν,i]
+  cMObo = cMOb[:,full_spaces['O']]
+  @tensoropt hbii = cMObo[μ,i] * hAO[μ,ν] * cMObo[ν,i]
+  # fock matrix from fdump.int2aa, fdump.int2bb, fdump.int2ab
+  ncore_orbs = length(core_orbs)
+  spm = 1:norbs
+  @assert core_orbs == 1:ncore_orbs "Only simple 1:ncore_orbs core orbitals implemented"
+  spo = EC.space['o'] .- ncore_orbs
+  spO = EC.space['O'] .- ncore_orbs
+  @tensoropt begin 
+    focka[p,q] := detri_int2(fdump.int2aa, norbs, spm, spo, spm, spo)[p,i,q,i] 
+    focka[p,q] += fdump.int2ab[spm,spO,spm,spO][p,I,q,I] 
+    focka[p,q] -= detri_int2(fdump.int2aa, norbs, spm, spo, spo, spm)[p,i,i,q]
+    fockb[p,q] := detri_int2(fdump.int2bb, norbs, spm, spO, spm, spO)[p,I,q,I] 
+    fockb[p,q] += fdump.int2ab[spo,spm,spo,spm][i,p,i,q] 
+    fockb[p,q] -= detri_int2(fdump.int2bb, norbs, spm, spO, spO, spm)[p,I,I,q]
+  end
+  space_save = save_space(EC)
+  restore_space!(EC, full_spaces)
+  generate_AO_DF_integrals(EC, "jkfit"; save3idx=false)
+  fock_jkfit = gen_dffock(EC, [cMOa, cMOb], bao, jkfit)
+  restore_space!(EC, space_save)
+  fock_jkfitMOa = cMOa' * fock_jkfit[1] * cMOa
+  fock_jkfitMOb = cMOb' * fock_jkfit[2] * cMOb
+  fdump.int1a = fock_jkfitMOa[wocore,wocore] - focka
+  fdump.int1b = fock_jkfitMOb[wocore,wocore] - fockb
+  Enuc = nuclear_repulsion(EC.ms)
+  fdump.int0 = Enuc + 0.5*(haii + sum(diag(fock_jkfitMOa)[core_orbs]) - sum(diag(fdump.int1a)[spo]) 
+                         + hbii + sum(diag(fock_jkfitMOb)[core_orbs]) - sum(diag(fdump.int1b)[spO]))
+
+  # reference energy
+  eRef = Enuc + 0.5*(haii + sum(diag(fock_jkfitMOa)[full_spaces['o']]) 
+                   + hbii + sum(diag(fock_jkfitMOb)[full_spaces['O']]))
+  println("Reference energy: ", eRef)
+end
+
+""" 
+    dfdump(EC::ECInfo)
+
+  Generate fcidump using df integrals and store in `IntOptions.fcidump`.
+  If `IntOptions.fcidump` is empty, don't write to fcidump file, store in EC.fd.
+"""
+function dfdump(EC::ECInfo)
+  println("Generating integrals")
+  setup_space_ms!(EC)
+  dumpfile = EC.options.int.fcidump 
+  if !EC.options.int.df
+    error("Only density-fitted integrals implemented")
+  end
+  cMO = load_orbitals(EC)
+  norbs = is_unrestricted_MO(cMO) ? size(cMO[1],2) : size(cMO,2)
+
+  space_save = save_space(EC)
+  ncore_orbs = freeze_core!(EC, EC.options.wf.core, EC.options.wf.freeze_nocc)
+  nfrozvirt = freeze_nvirt!(EC, EC.options.wf.freeze_nvirt)
+
+  nelec = guess_nelec(EC.ms) - 2*ncore_orbs
+  norbs -= ncore_orbs + nfrozvirt
+  ms2 = EC.options.wf.ms2
+  ms2 = (ms2 < 0) ? mod(nelec,2) : ms2
+  fdump = FDump(norbs, nelec; ms2=ms2, uhf=is_unrestricted_MO(cMO))
+  if fdump.uhf
+    generate_integrals(EC, fdump, cMO[1][:,1:end-nfrozvirt], cMO[2][:,1:end-nfrozvirt], space_save)
+  else
+    generate_integrals(EC, fdump, cMO[:,1:end-nfrozvirt], space_save)
+  end
+  restore_space!(EC, space_save)
+  if length(dumpfile) > 0
+    println("writing fcidump $dumpfile")
+    write_fcidump(fdump, dumpfile, -1.0)  
+  else
+    EC.fd = fdump
+  end
+  draw_endline()
+  return
+end
+
+end
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 1fda10c..a65b7bb 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -1,178 +1,59 @@
 module DFHF
 using LinearAlgebra, TensorOperations, Printf
-using ..ECInfos
-using ..ECInts
-using ..MSystem
-using ..DIIS
-using ..TensorTools
-
-export dfhf, GuessType, GUESS_HCORE, GUESS_SAD
-
-""" integral direct df-hf """ 
-function dffock(EC,cMO,bao,bfit)
-  pqP = ERI_2e3c(bao,bfit)
-  PL = load(EC,"PL")
-  hsmall = load(EC,"hsmall")
-  # println(size(Ppq))
-  occ2 = intersect(EC.space['o'],EC.space['O'])
-  occ1o = setdiff(EC.space['o'],occ2)
-  occ1O = setdiff(EC.space['O'],occ2)
-  CMO2 = cMO[:,occ2]
-  @tensoropt begin 
-    pjP[p,j,P] := pqP[p,q,P] * CMO2[q,j]
-    cpjL[p,j,L] := pjP[p,j,P] * PL[P,L]
-    cL[L] := cpjL[p,j,L] * CMO2[p,j]
-    fock[p,q] := hsmall[p,q] - cpjL[p,j,L]*cpjL[q,j,L]
-  end
-  if length(occ1o) > 0
-    CMO1o = cMO[:,occ1o]
-    @tensoropt begin
-      pjP[p,j,P] := Ppq[p,q,P] * CMO1o[q,j]
-      cpjL[p,j,L] := pjP[p,j,P] * PL[P,L]
-      cL[L] += 0.5*cpjL[p,j,L] * CMO1o[p,j]
-      fock[p,q] -= cpjL[p,j,L]*cpjL[q,j,L]
-    end
-  end
-  if length(occ1O) > 0
-    # CMO1O = cMO[:,occ1O]
-    error("beta single occ not there yet")
-  end
-  @tensoropt begin
-    cP[P] := cL[L] * PL[P,L]
-    fock[p,q] += 2.0*cP[P]*pqP[p,q,P]
-  end
-  return fock
-end
-
-""" cholesky decomposed integrals df-hf """
-function dffock(EC,cMO)
-  occ2 = intersect(EC.space['o'],EC.space['O'])
-  occ1o = setdiff(EC.space['o'],occ2)
-  occ1O = setdiff(EC.space['O'],occ2)
-  CMO2 = cMO[:,occ2]
-  pqL = load(EC,"munuL")
-  hsmall = load(EC,"hsmall")
-  @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
-
-  @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
-  @tensoropt fock[p,q] := hsmall[p,q] - pjL[p,j,L]*pjL[q,j,L]
-  if length(occ1o) > 0
-    CMO1o = cMO[:,occ1o]
-    @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO1o[q,j]
-    @tensoropt L[L] += 0.5*pjL[p,j,L] * CMO1o[p,j]
-    @tensoropt fock[p,q] -= pjL[p,j,L]*pjL[q,j,L]
-  end
-  if length(occ1O) > 0
-    # CMO1O = cMO[:,occ1O]
-    error("beta single occ not there yet")
-  end
-  @tensoropt fock[p,q] += 2.0*L[L]*pqL[p,q,L]
-  return fock
-end
-
-function generate_basis(ms::MSys)
-  # TODO: use element-specific basis!
-  aobasis = lowercase(ms.atoms[1].basis["ao"].name)
-  jkfit = lowercase(ms.atoms[1].basis["jkfit"].name)
-  bao = BasisSet(aobasis,genxyz(ms,bohr=false))
-  bfit = BasisSet(jkfit,genxyz(ms,bohr=false))
-  return bao,bfit
-end
-
-function generate_integrals(ms::MSys, EC::ECInfo; save3idx = true)
-  bao,bfit = generate_basis(ms)
-  save(EC,"sao",overlap(bao))
-  save(EC,"hsmall",kinetic(bao) + nuclear(bao))
-  PQ = ERI_2e2c(bfit)
-  CPQ=cholesky(PQ, RowMaximum(), check = false, tol = EC.choltol)
-  if CPQ.rank < size(PQ,1)
-    redund = size(PQ,1) - CPQ.rank
-    println("$redund DF vectors removed using Cholesky decomposition")
-  end
-  # (P|Q)^-1 = (P|Q)^-1 L ((P|Q)^-1 L)† = M M†
-  # (P|Q) = L L†
-  # LL† M = L
-  Lp=CPQ.L[invperm(CPQ.p),1:CPQ.rank]
-  M = CPQ \ Lp
-  CPQ = nothing
-  Lp = nothing
-  if save3idx
-    pqP = ERI_2e3c(bao,bfit)
-    @tensoropt pqL[p,q,L] := pqP[p,q,P] * M[P,L]
-    save(EC,"munuL",pqL)
-  else
-    save(EC,"PL",M)
-  end
-  return nuclear_repulsion(ms)
-end
-
-@enum GuessType GUESS_HCORE GUESS_SAD GUESS_GWH GUESS_ORB
-
-function guess_hcore(EC::ECInfo)
-  hsmall = load(EC,"hsmall")
-  sao = load(EC,"sao")
-  ϵ,cMO = eigen(Hermitian(hsmall),Hermitian(sao))
-  return cMO
-end
-
-function guess_sad(ms::MSys, EC::ECInfo)
-  # minao = "ano-rcc-mb"
-  minao = "ano-r0"
-  # minao = "sto-6g"
-  bminao = BasisSet(minao,genxyz(ms,bohr=false))
-  bao,bfit = generate_basis(ms)
-  smin2ao = overlap(bminao,bao)
-  eldist = electron_distribution(ms,minao)
-  saoinv = invchol(Hermitian(load(EC,"sao")))
-  # display(eldist)
-  denao = saoinv * smin2ao' * diagm(eldist) * smin2ao * saoinv
-  # dc = nc
-  n,cMO = eigen(Hermitian(-denao))
-  # display(n)
-  return cMO
-end
-
-function guess_gwh(ms::MSys, EC::ECInfo)
-  error("not implemented yet")
-end
-
-function guess_orb(ms::MSys, EC::ECInfo, guess::GuessType)
-  if guess == GUESS_HCORE
-    return guess_hcore(EC)
-  elseif guess == GUESS_SAD
-    return guess_sad(ms,EC)
-  elseif guess == GUESS_GWH
-    return guess_gwh(ms,EC)
-  elseif guess == GUESS_ORB
-    return load(EC,"cMO")
-  else
-    error("unknown guess type")
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+using ..ElemCo.OrbTools
+using ..ElemCo.DFTools
+using ..ElemCo.FockFactory
+using ..ElemCo.DIIS
+using ..ElemCo.TensorTools
+
+export dfhf, dfuhf
+
+"""
+    dfhf(EC::ECInfo)
+
+  Perform closed-shell DF-HF calculation.
+"""
+function dfhf(EC::ECInfo)
+  print_info("DF-HF")
+  setup_space_ms!(EC)
+  SP = EC.space
+  norb = length(SP[':'])
+  diis = Diis(EC)
+  thren = EC.options.scf.thren
+  if thren < 0.0
+    thren = sqrt(EC.options.scf.thr)*0.1
   end
-end
-
-function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
-  diis = Diis(EC.scr)
-  thren = sqrt(EC.thr)*0.1
-  Enuc = generate_integrals(ms, EC; save3idx=!direct)
+  direct = EC.options.scf.direct
+  guess = EC.options.scf.guess
+  Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
   if direct
-    bao,bfit = generate_basis(ms)
+    bao = generate_basis(EC.ms, "ao")
+    bfit = generate_basis(EC.ms, "jkfit")
   end
-  cMO = guess_orb(ms,EC,guess)
-  hsmall = load(EC,"hsmall")
-  sao = load(EC,"sao")
-  SP = EC.space
+  cMO = guess_orb(EC,guess)
+  @assert !is_unrestricted_MO(cMO) "DF-HF only implemented for closed-shell"
+  ϵ = zeros(norb)
+  hsmall = load(EC, "h_AA")
+  sao = load(EC, "S_AA")
+  # display(sao)
+  EHF = 0.0
   previousEHF = 0.0
   println("Iter     Energy      DE          Res         Time")
+  flush(stdout)
   t0 = time_ns()
-  for it=1:EC.maxit
+  for it=1:EC.options.scf.maxit
     if direct
-      fock = dffock(EC,cMO,bao,bfit)
+      fock = gen_dffock(EC,cMO,bao,bfit)
     else
-      fock = dffock(EC,cMO)
+      fock = gen_dffock(EC,cMO)
     end
     cMO2 = cMO[:,SP['o']]
     fhsmall = fock + hsmall
-    @tensoropt efhsmall = scalar(cMO2[p,i]*fhsmall[p,q]*cMO2[q,i])
+    @tensoropt efhsmall = cMO2[p,i]*fhsmall[p,q]*cMO2[q,i]
     EHF = efhsmall + Enuc
     ΔE = EHF - previousEHF 
     previousEHF = EHF
@@ -182,7 +63,8 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     var = sum(abs2,Δfock)
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
-    if abs(ΔE) < thren && var < EC.thr
+    flush(stdout)
+    if abs(ΔE) < thren && var < EC.options.scf.thr
       break
     end
     fock, = perform(diis,[fock],[Δfock])
@@ -190,9 +72,86 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     ϵ,cMO = eigen(Hermitian(fock),Hermitian(sao))
     # display(ϵ)
   end
+  println("DF-HF energy: ", EHF)
+  draw_endline()
+  delete_temporary_files!(EC)
+  save!(EC, EC.options.wf.orb, cMO, description="DFHF orbitals")
+  return EHF
 end
 
+"""
+    dfuhf(EC::ECInfo)
 
+  Perform DF-UHF calculation.
+"""
+function dfuhf(EC::ECInfo)
+  print_info("DF-UHF")
+  setup_space_ms!(EC)
+  SP = EC.space
+  norb = length(SP[':'])
+  diis = Diis(EC)
+  thren = EC.options.scf.thren
+  if thren < 0.0
+    thren = sqrt(EC.options.scf.thr)*0.1
+  end
+  direct = EC.options.scf.direct
+  guess = EC.options.scf.guess
+  Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
+  if direct
+    bao = generate_basis(EC.ms, "ao")
+    bfit = generate_basis(EC.ms, "jkfit")
+  end
+  cMO = guess_orb(EC,guess)
+  if !is_unrestricted_MO(cMO)
+    cMO = Any[cMO, cMO]
+  end
+  ϵ = [zeros(norb), zeros(norb)] 
+  hsmall = load(EC, "h_AA")
+  sao = load(EC, "S_AA")
+  # display(sao)
+  EHF = 0.0
+  previousEHF = 0.0
+  println("Iter     Energy      DE          Res         Time")
+  flush(stdout)
+  t0 = time_ns()
+  for it=1:EC.options.scf.maxit
+    if direct
+      fock = gen_dffock(EC,cMO,bao,bfit)
+    else
+      fock = gen_dffock(EC,cMO)
+    end
+    efhsmall = Any[0.0, 0.0]
+    Δfock = Any[zeros(norb,norb), zeros(norb,norb)]
+    var = 0.0
+    for (ispin, sp) = enumerate(['o', 'O'])
+      den = gen_density_matrix(EC, cMO[ispin], cMO[ispin], SP[sp])
+      fhsmall = fock[ispin] + hsmall
+      @tensoropt efh = 0.5 * (den[p,q] * fhsmall[p,q])
+      efhsmall[ispin] = efh
+      Δfock[ispin] = sao*den'*fock[ispin] - fock[ispin]*den'*sao
+      var += sum(abs2,Δfock[ispin])
+    end
+    EHF = efhsmall[1] + efhsmall[2] + Enuc
+    ΔE = EHF - previousEHF 
+    previousEHF = EHF
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
+    flush(stdout)
+    if abs(ΔE) < thren && var < EC.options.scf.thr
+      break
+    end
+    fock = perform(diis, fock, Δfock)
+    for ispin = 1:2
+      # use Hermitian to ensure real eigenvalues and normalized orbitals
+      ϵ[ispin], cMO[ispin] = eigen(Hermitian(fock[ispin]), Hermitian(sao))
+    end
+    # display(ϵ)
+  end
+  println("DF-UHF energy: ", EHF)
+  draw_endline()
+  delete_temporary_files!(EC)
+  save!(EC, EC.options.wf.orb, cMO..., description="DFUHF orbitals")
+  return EHF
+end
 
-
-end #module
\ No newline at end of file
+end #module
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
new file mode 100644
index 0000000..c45185e
--- /dev/null
+++ b/src/dfmcscf.jl
@@ -0,0 +1,462 @@
+module DFMCSCF
+using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+using ..ElemCo.DIIS
+using ..ElemCo.TensorTools
+using ..ElemCo.OrbTools
+using ..ElemCo.DFTools
+using ..ElemCo.DFHF
+
+export dfmcscf
+export davidson
+
+"""
+    denMatCreate(EC::ECInfo)
+
+Calculate the one particle density matrix and two particle density matrix of active electrons
+for high-spin determinant.
+D1[t,u] = ``^1D^t_u = ⟨Ψ|\\hat{E}^t_u|Ψ⟩  = ⟨ Ψ |∑_σ \\hat{a}^†_{tσ} \\hat{a}_{uσ}|Ψ⟩``, 
+D2[t,u,v,w] = ``=^2D^{tv}_{uw}=0.5 ⟨Ψ|\\hat{E}^{tv}_{uw}+\\hat{E}^{uv}_{tw}|Ψ⟩``, 
+in which ``\\hat{E}_{tu,vw} = \\hat{E}^t_u \\hat{E}^v_w - δ_{uv} \\hat{E}^t_w = ∑_{στ}\\hat{a}^†_{tσ} \\hat{a}^†_{vτ} \\hat{a}_{wτ} \\hat{a}_{uσ}``.
+Return D1 and D2.
+"""
+function denMatCreate(EC::ECInfo)
+  SP = EC.space
+  nact = length(SP['o'])- length(SP['O']) # to be modified
+  D1 = 1.0 * Matrix(I, nact, nact)
+  @tensoropt D2[t,u,v,w] := D1[t,u]*D1[v,w] - D1[t,w]*D1[v,u]
+  return D1, D2
+end
+
+"""
+    projDenFitInt(EC::ECInfo, cMO::Matrix)
+
+Read the μνL density fitting integral, 
+project to μjL and μuL with the coefficients cMO, 
+j -> doubly occupied orbital, u -> active orbital, 
+save in "AcL" and "AaL" on disk. 
+"""
+function projDenFitInt(EC::ECInfo, cMO::Matrix)
+  μνL = load(EC,"AAL")
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  CMO2 = cMO[:,occ2]
+  CMOa = cMO[:,occ1o] # to be modified
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  @tensoropt μjL[μ,j,L] := μνL[μ,ν,L] * CMO2[ν,j]
+  save!(EC,"AcL",μjL)
+  @tensoropt μuL[μ,u,L] := μνL[μ,ν,L] * CMOa[ν,u]
+  save!(EC,"AaL",μuL)
+end
+
+"""
+    dffockCAS(EC::ECInfo, cMO::Matrix, D1::Matrix)
+
+Calculate fock matrices in atomic orbital basis.     
+Return matrix fock and fockClosed.
+fockClosed[μ,ν] = ``^cf_μ^ν = h_μ^ν + 2v_{μi}^{νi} - v_{μi}^{iν}``, 
+fock[μ,ν] = ``f_μ^ν = ^cf_μ^ν + D^t_u (v_{μt}^{νu} - 0.5 v_{μt}^{uν})``.
+"""
+function dffockCAS(EC::ECInfo, cMO::Matrix, D1::Matrix)
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  CMO2 = cMO[:,occ2]
+  CMOa = cMO[:,occ1o] # to be modified
+  μνL = load(EC,"AAL")
+  μjL = load(EC,"AcL")
+  μuL = load(EC,"AaL")
+
+  # fockClosed
+  hsmall = load(EC,"h_AA")
+  @tensoropt L[L] := μjL[μ,j,L] * CMO2[μ,j]
+  @tensoropt fockClosed[μ,ν] := hsmall[μ,ν] - μjL[μ,j,L]*μjL[ν,j,L]
+  @tensoropt fockClosed[μ,ν] += 2.0*L[L]*μνL[μ,ν,L]
+
+  # fock
+  fock =  deepcopy(fockClosed)
+  @tensoropt μuLD[μ,t,L] := μuL[μ,u,L] * D1[t,u]
+  @tensoropt fock[μ,ν] -= 0.5 * μuLD[μ,t,L] * μuL[ν,t,L]
+  @tensoropt LD[L] := μuLD[μ,t,L] * CMOa[μ,t]
+  @tensoropt fock[μ,ν] += LD[L] * μνL[μ,ν,L]
+
+  return fock, fockClosed
+end
+
+"""
+    dfACAS(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix)
+
+Calculate the A-intermediate matrix in molecular orbital basis.
+return matrix A[p,q]
+"""
+function dfACAS(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix)
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  CMO2 = cMO[:,occ2]
+  CMOa = cMO[:,occ1o] # to be modified
+  μuL = load(EC,"AaL")
+  # Apj
+  @tensoropt Apj[p,j] := 2 * (fock[μ,ν] * CMO2[ν,j]) * cMO[μ,p]
+  # Apu
+  @tensoropt Apu[p,u] := ((fockClosed[μ,ν] * CMOa[ν,v]) * cMO[μ,p]) * D1[v,u]
+  @tensoropt Apu[p,u] += (((μuL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * μuL[μ,t,L]) * cMO[μ,p]
+  A = zeros((size(cMO,2),size(cMO,2)))
+  A[:,occ2] = Apj
+  A[:,occ1o] = Apu # to be modified
+  return A
+end
+
+"""
+    calc_g(A::Matrix, EC::ECInfo)
+
+Calculate the orbital gradient g by antisymmetrizing the matrix A
+and rearranging the elements.
+The order of the elements in g[r,k] is (active|virtual) × (closed-shell|active) 
+"""
+function calc_g(A::Matrix, EC::ECInfo)
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  @tensoropt g[r,s] := A[r,s] - A[s,r]
+  occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
+  grk = g[[occ1o;occv],[occ2;occ1o]] # to be modified
+  grk = reshape(grk, size(grk,1) * size(grk,2))
+  return grk
+end
+
+"""
+    calc_h(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix, A::Matrix)
+
+Calculate Hessian matrix `h[rk,sl]`. `rk` and `sl` are combined indices of `r,k` and `s,l`, where
+indexes r,s refer to open orbitals reordered as (active|virtual), 
+and indexes k,l refer to occupied orbitals reordered as (closed-shell|active).
+"""
+function calc_h(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix, A::Matrix)
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
+  μνL = load(EC,"AAL")
+  μjL = load(EC,"AcL")
+  μuL = load(EC,"AaL")
+
+  # Gij
+  @tensoropt pjL[p,j,L] := μjL[μ,j,L] * cMO[μ,p] # to transfer the first index from atomic basis to molecular basis
+  @tensoropt Gij[r,s,i,j] := 8 * pjL[r,i,L] * pjL[s,j,L]
+  @tensoropt Gij[r,s,i,j] -= 2 * pjL[s,i,L] * pjL[r,j,L]
+  ijL = pjL[occ2,:,:]
+  @tensoropt pqL[p,q,L] := μνL[μ,ν,L] * cMO[μ,p] * cMO[ν,q]
+  @tensoropt Gij[r,s,i,j] -= 2 * ijL[i,j,L] * pqL[r,s,L]
+  Iij = 1.0 * Matrix(I, length(occ2), length(occ2))
+  @tensoropt Gij[r,s,i,j] += 2 * fock[μ,ν] * cMO[μ,r] * cMO[ν,s] * Iij[i,j] # lower cost?
+
+  # Gtj
+  @tensoropt puL[p,u,L] := μuL[μ,u,L] * cMO[μ,p] #transfer from atomic basis to molecular basis
+  @tensoropt testStuff[r,s,v,j] := puL[r,v,L] * pjL[s,j,L]
+  @tensoropt multiplier[r,s,v,j] := 4 * puL[r,v,L] * pjL[s,j,L]
+  @tensoropt multiplier[r,s,v,j] -= puL[s,v,L] * pjL[r,j,L]
+  tjL = pjL[occ1o,:,:]
+  @tensoropt multiplier[r,s,v,j] -= pqL[r,s,L] * tjL[v,j,L]
+  @tensoropt Gtj[r,s,t,j] := multiplier[r,s,v,j] * D1[t,v]
+  
+  # Gtu 
+  @tensoropt Gtu[r,s,t,u] := fockClosed[μ,ν] * cMO[μ,r] * cMO[ν,s] * D1[t,u]
+  tuL = pqL[occ1o, occ1o, :]
+  @tensoropt Gtu[r,s,t,u] += pqL[r,s,L] * (tuL[v,w,L] * D2[t,u,v,w])
+  @tensoropt Gtu[r,s,t,u] += 2 * (puL[r,v,L] * puL[s,w,L]) * D2[t,v,u,w]
+
+  # G
+  n_AO = size(cMO,1)
+  G = zeros((n_AO,n_AO,n_AO,n_AO))
+  G[:,:,occ2,occ2] = Gij
+  G[:,:,occ1o,occ2] = Gtj
+  G[:,:,occ2,occ1o] = permutedims(Gtj, [2,1,4,3])
+  G[:,:,occ1o,occ1o] = Gtu
+
+  # calc h with G
+  # matters can be saved here
+  # 4 * O(N^4)
+  I_kl = 1.0 * Matrix(I, n_AO, n_AO)
+  @tensoropt h[r,k,s,l] := 2 * G[r,s,k,l] - I_kl[k,l] * (A[r,s] + A[s,r])
+  @tensoropt h[r,k,s,l] += 2 * G[k,l,r,s] - I_kl[r,s] * (A[k,l] + A[l,k])
+  @tensoropt h[r,k,s,l] -= 2 * G[k,s,r,l] - I_kl[r,l] * (A[k,s] + A[s,k])
+  @tensoropt h[r,k,s,l] -= 2 * G[r,l,k,s] - I_kl[k,s] * (A[r,l] + A[l,r])
+  h_rk_sl = h[[occ1o;occv],[occ2;occ1o],[occ1o;occv],[occ2;occ1o]]
+  d = size(h_rk_sl,1) * size(h_rk_sl,2)
+  h_rk_sl = reshape(h_rk_sl, d, d)
+
+  #save!(EC,"h_rk_sl",h_rk_sl)
+  return h_rk_sl
+end
+
+"""
+    calc_realE(EC::ECInfo, fockClosed::Matrix, D1::Matrix, D2, cMO::Matrix)
+
+Calculate the energy with the given density matrices and (updated) cMO, 
+``E = (h_i^i + ^cf_i^i) + ^1D^t_u ^cf_t^u + 0.5 ^2D^{tv}_{uw} v_{tv}^{uw}``.
+"""
+function calc_realE(EC::ECInfo, fockClosed::Matrix, D1::Matrix, D2, cMO::Matrix)
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2) # to be modified
+  hsmall = load(EC,"h_AA")
+  CMO2 = cMO[:,occ2] 
+  CMOa = cMO[:,occ1o] 
+  μνL = load(EC,"AAL")
+  @tensoropt E = CMO2[μ,i]*(hsmall[μ,ν]+fockClosed[μ,ν])*CMO2[ν,i]
+  @tensoropt fockClosed_MO[t,u] := fockClosed[μ,ν] * CMOa[μ,t] *CMOa[ν,u]
+  E += sum(fockClosed_MO .* D1)
+  @tensoropt tuL[t,u,L] := μνL[p,q,L] * CMOa[p,t] * CMOa[q,u]
+  @tensoropt tuvw[t,u,v,w] := tuL[t,u,L] * tuL[v,w,L]
+  E += 0.5 * sum(D2 .* tuvw)
+  return E
+end
+
+"""
+    davidson(H::Matrix, N::Integer, n::Integer, thres::Number, convTrack::Bool=false)
+
+Calculate one of the eigenvalues and corresponding eigenvector of the matrix H
+(usually the lowest eigenvalue), 
+N is the size of the matrix H, 
+n is the maximal size of projected matrix, 
+thres is the criterion of convergence, 
+convTrack is to decide whether the tracking of eigenvectors is used
+"""
+function davidson(H::Matrix, N::Integer, n::Integer, thres::Number, convTrack::Bool=false)
+  V = zeros(N,n)
+  σ = zeros(N,n)
+  h = zeros(n,n)
+  v = rand(N)
+  v = v./norm(v)
+  V[:,1] = v
+  ac = zeros(n)
+  H0 = diag(H)
+  λ = zeros(n)
+  eigvec_index = 1
+  pick_vec = 50
+  converged = false
+  for i in 2:n
+    newσ = H * v
+    σ[:,i-1] = newσ
+    newh = V' * newσ
+    h[:,i-1] = newh
+    h[i-1,:] = newh
+    λ, a = eigen(Hermitian(h[1:i-1,1:i-1]))
+    if convTrack && i > pick_vec
+      eigvec_index = findmax(abs.(ac[1:i-1]' * a[:,1:pick_vec]))[2][2]
+    end
+    ac[1:i-1] = a[:,eigvec_index]
+    r = σ * ac - λ[eigvec_index] * (V * ac)
+    if norm(r) < thres
+      converged = true
+      println("Iter ", i, " converged!")
+      break
+    end
+    v = -1.0 ./ (H0 .- λ[eigvec_index]) .* r
+    c = transpose(v) * V
+    v = v - V * transpose(c)
+    v = v./norm(v)
+    V[:,i] = v
+  end
+  if !converged
+    println("davidson algorithm not converged!")
+  end
+  v = V * ac
+  return λ[eigvec_index], v, converged
+end
+
+"""
+    λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::Matrix, g::Vector)
+
+Find the rotation parameters as the vector x in trust region,
+tuning λ with the norm of x in the iterations.
+Return λ and x.
+"""
+function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::Matrix, g::Vector)
+  x = zeros(size(h,1))
+  λl = 1.0
+  λr = λmax
+  micro_converged = false
+  N_rk = size(h,1)
+  davItMax = 100 # for davidson eigenvalue solving algorithm
+  davError = 1e-7
+  # λ tuning loop (micro loop)
+  for it=1:maxit
+    # calc x
+    W = zeros(N_rk+1, N_rk+1) # workng matrix W
+    W[1, 2:N_rk+1] = g
+    W[2:N_rk+1, 1] = g
+    W[2:N_rk+1,2:N_rk+1] = h./λ
+    W = Matrix(Hermitian(W))
+    vec = zeros(N_rk+1)
+    if N_rk < 600
+      vals, vecs = eigen(W)
+      vec = vecs[:,1]
+    else
+      val, vec, converged = davidson(W, N_rk+1, davItMax, davError)
+      while !converged
+        davItMax += 50
+        println("Davidson max iteration number increased to ", davItMax)
+        val, vec, converged = davidson(W, N_rk+1, davItMax, davError)
+      end
+    end
+    x = vec[2:end] ./ (vec[1]*λ)
+    # check if square of norm of x in trust region (0.8*trust ~ trust)
+    sumx2 = (1/vec[1]^2 - 1) / λ^2
+    if sumx2 > trust
+      λl = λ
+    elseif sumx2 < 0.8*trust
+      λr = λ
+    else
+      micro_converged = true
+      break
+    end
+    if λr ≈ λl # norm of x too small
+      micro_converged = true
+      break
+    end
+    λ = (λl + λr) / 2
+  end
+  if !micro_converged
+    println("micro NOT converged")
+  end
+  return λ, x
+end
+
+"""
+    calc_U(EC::ECInfo, N_MO::Integer, x::Vector)
+
+calculate orbital-rotational matrix U (approximately unitary because of the anti-hermitian property of the R
+which is constructed from `x`).
+"""
+function calc_U(EC::ECInfo, N_MO::Integer, x::Vector)
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  occv = setdiff(1:N_MO, EC.space['o']) # to be modified
+  R = zeros(N_MO,N_MO)
+  R_sub = reshape(x, N_MO-size(occ2,1), size(occ1o,1)+size(occ2,1))
+  R[[occ1o;occv],[occ2;occ1o]] = R_sub
+  R[[occ2;occ1o],[occ1o;occv]] = -1.0 .* transpose(R_sub)
+  U = 1.0 * Matrix(I,N_MO,N_MO) + R
+  U = U + 1/2 .* R*R + 1/6 .* R*R*R
+  return U
+end
+
+"""
+    checkE_modifyTrust(E::Number, E_former::Number, E_2o::Number, trust::Number)
+
+Check if the energy E is lower than the former energy E_former,
+if not, reject the update of coefficients and modify the trust region.
+Return reject::Bool and trust.
+"""
+function checkE_modifyTrust(E, E_former, E_2o, trust)
+  energy_diff = E - E_former
+  energy_quotient = energy_diff / E_2o
+  # modify the trust region
+  reject = false
+  if energy_quotient < 0.0
+    trust = 0.7 * trust
+    reject = true
+    println("REJECT the update of coefficients, new trust value: ", trust)
+  elseif energy_quotient < 0.25
+    trust = 0.7 * trust
+  elseif energy_quotient > 0.75
+    trust = 1.2 * trust
+  end
+  return reject, trust
+end
+
+"""
+    dfmcscf(EC::ECInfo; direct = false, guess=:SAD, IterMax=50)
+
+Main body of Density-Fitted Multi-Configurational Self-Consistent-Field method
+"""
+function dfmcscf(EC::ECInfo; direct=false, guess=:SAD, IterMax=50)
+  print_info("DF-MCSCF")
+  setup_space_ms!(EC)
+  Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
+  sao = load(EC,"S_AA")
+  nAO = size(sao,2) # number of atomic orbitals
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  if size(occ1o,1) == 0
+    error("NO ACTIVE ORBITALS, PLEASE USE DFHF")
+  end
+
+  # cMO and density matrices initialization
+  cMO = guess_orb(EC,guess)
+  D1, D2 = denMatCreate(EC)
+
+  # calc initial energy
+  projDenFitInt(EC, cMO)
+  fock, fockClosed = dffockCAS(EC,cMO,D1)
+  E0 = calc_realE(EC, fockClosed, D1, D2, cMO)
+  println("Enuc ", Enuc)
+  println("Initial energy: ", E0+Enuc)
+
+  # macro loop parameters
+  iteration_times = 1
+  g = [1]
+  E_former = E0
+  trust = 0.4
+  λ = 500.0
+
+  # macro loop, g and h updated
+  while norm(g) > 1e-6 && iteration_times < IterMax
+
+    # calc g and h with updated cMO
+    projDenFitInt(EC, cMO)
+    fock, fockClosed = dffockCAS(EC,cMO,D1)
+    A = dfACAS(EC,cMO,D1,D2,fock,fockClosed)
+    g = calc_g(A, EC)
+    h = calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
+    #println("norm of g: ", norm(g))
+    
+    # λ tuning loop (micro loop)
+    λmax = 1000.0
+    maxit = 100
+    λ, x = λTuning(trust, maxit, λmax, λ, h, g)
+    #println("square of the norm of x: ", sum(x.^2))
+
+    # calc 2nd order perturbation energy
+    E_2o = sum(g .* x) + 0.5*(transpose(x) * h * x)
+    #println("2nd order perturbation energy difference: ", E_2o)
+    
+    # calc rotation matrix U
+    U = calc_U(EC, nAO, x)
+    #println("difference between U and a real unitary matrix: ", sum((U'*U-I).^2))
+
+    # update cMO with U
+    prev_cMO = deepcopy(cMO)
+    cMO = cMO*U
+
+    # reorthogonalize molecular orbitals
+    smo = cMO' * sao * cMO
+    cMO = cMO * Hermitian(smo)^(-1/2)
+
+    # calc energy E with updated cMO
+    projDenFitInt(EC, cMO)
+    fock, fockClosed = dffockCAS(EC,cMO,D1)
+    E = calc_realE(EC, fockClosed, D1, D2, cMO)
+    println("Iter ", iteration_times, " energy: ", E+Enuc)
+
+    # check if reject the update and tune trust
+    reject, trust = checkE_modifyTrust(E, E_former, E_2o, trust)
+    if reject
+      cMO = prev_cMO
+      E = E_former
+      iteration_times -= 1
+    end
+
+    iteration_times += 1
+    E_former = E
+  end
+  if iteration_times < IterMax
+    println("Convergent!")
+  else
+    println("Not Convergent!")
+  end
+  delete_temporary_files!(EC)
+  return E_former+Enuc, cMO
+end
+end #module
diff --git a/src/dftools.jl b/src/dftools.jl
new file mode 100644
index 0000000..d1308e4
--- /dev/null
+++ b/src/dftools.jl
@@ -0,0 +1,128 @@
+"""
+This module contains various utils for density fitting.
+"""
+module DFTools
+using LinearAlgebra, TensorOperations
+# using TSVD
+using IterativeSolvers
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+using ..ElemCo.FockFactory
+using ..ElemCo.TensorTools
+
+export get_auxblks, generate_AO_DF_integrals, generate_DF_integrals
+
+"""
+    get_auxblks(naux, maxblocksize=100, strict=false)
+
+  Generate ranges for block indices for auxiliary basis (for loop over blocks).
+
+  If `strict` is true, the blocks will be of size `maxblocksize` (except for the last block).
+  Otherwise the actual block size will be as close as possible to `blocksize` such that
+  the resulting blocks are of similar size.
+"""
+function get_auxblks(naux, maxblocksize=100, strict=false)
+  nauxblks = naux ÷ maxblocksize
+  if nauxblks*maxblocksize < naux
+    nauxblks += 1
+  end
+  if strict 
+    auxblks = [ (i-1)*maxblocksize+1 : ((i == nauxblks) ? naux : i*maxblocksize) for i in 1:nauxblks ]
+  else
+    blocksize = naux ÷ nauxblks
+    n_largeblks = mod(naux, nauxblks)
+    auxblks = [ (i-1)*(blocksize+1)+1 : i*(blocksize+1) for i in 1:n_largeblks ]
+    start = n_largeblks*(blocksize+1)+1
+    for i = n_largeblks+1:nauxblks
+      push!(auxblks, start:start+blocksize-1)
+      start += blocksize
+    end
+  end
+  return auxblks
+end
+
+"""
+    generate_AO_DF_integrals(EC::ECInfo, fitbasis="mp2fit"; save3idx=true)
+
+  Generate AO integrals using DF + Cholesky.
+  If save3idx is true, save Cholesky-decomposed 3-index integrals, 
+  otherwise save pseudo-square-root-inverse Cholesky decomposition.
+"""
+function generate_AO_DF_integrals(EC::ECInfo, fitbasis="mp2fit"; save3idx=true)
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, fitbasis)
+  save!(EC,"S_AA",overlap(bao))
+  save!(EC,"h_AA",kinetic(bao) + nuclear(bao))
+  PQ = ERI_2e2c(bfit)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
+  if save3idx
+    pqP = ERI_2e3c(bao,bfit)
+    @tensoropt pqL[p,q,L] := pqP[p,q,P] * M[P,L]
+    save!(EC,"AAL",pqL)
+  else
+    save!(EC,"C_PL",M)
+  end
+  return nuclear_repulsion(EC.ms)
+end
+
+"""
+    generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mp2fit")
+
+  Generate ``v_p^{qL}`` with
+  ``v_{pr}^{qs} = v_p^{qL} δ_{LL'} v_r^{sL'}``
+  and store in file `mmL`.
+"""
+function generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mp2fit")
+  @assert ndims(cMO) == 2 "unrestricted not implemented yet"
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, fitbasis)
+
+  PQ = ERI_2e2c(bfit)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
+  μνP = ERI_2e3c(bao,bfit)
+  @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
+  μνP = nothing
+  M = nothing
+  @tensoropt pqL[p,q,L] := cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q]
+  μνL = nothing
+  save!(EC,"mmL",pqL)
+end
+
+"""
+    generate_DF_integrals(EC::ECInfo, cMO)
+
+  Generate ``v_p^{qL}`` and ``f_p^q`` with
+  ``v_{pr}^{qs} = v_p^{qL} δ_{LL'} v_r^{sL'}``.
+  The ``v_p^{qL}`` are generated using `mp2fit` fitting basis, and
+  the ``f_p^q`` are generated using `jkfit` fitting basis.
+  The integrals are stored in files `mmL` and `f_mm`.
+
+  Return reference energy (calculated using `jkfit` fitting basis).
+"""
+function generate_DF_integrals(EC::ECInfo, cMO)
+  @assert ndims(cMO) == 2 "unrestricted not implemented yet"
+  if !ms_exists(EC.ms)
+    error("Molecular system not specified!")
+  end
+  # calculate fock matrix in AO basis (integral direct)
+  generate_AO_DF_integrals(EC, "jkfit"; save3idx=false)
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, "jkfit")
+  fock = gen_dffock(EC, cMO, bao, bfit)
+  fock_MO = cMO' * fock * cMO
+  save!(EC,"f_mm",fock_MO)
+  eps = diag(fock_MO)
+  println("Occupied orbital energies: ", eps[EC.space['o']])
+  save!(EC, "e_m", eps)
+  save!(EC, "e_M", eps)
+  occ = EC.space['o']
+  hsmall = cMO' * load(EC,"h_AA") * cMO
+  EHF = sum(eps[occ]) + sum(diag(hsmall)[occ]) + nuclear_repulsion(EC.ms)
+  # calculate 3-index integrals
+  generate_3idx_integrals(EC, cMO, "mp2fit")
+  return EHF
+end
+
+
+end #module
diff --git a/src/diis.jl b/src/diis.jl
index 021506c..eb14c01 100644
--- a/src/diis.jl
+++ b/src/diis.jl
@@ -1,46 +1,100 @@
-#!/usr/bin/env julia
-
+"""
+  DIIS module for iterative solvers
+"""
 module DIIS
 using LinearAlgebra
-using Parameters
-using ..MyIO
+using ..ElemCo.MIO
+using ..ElemCo.ECInfos
 
 export Diis, perform
 
+"""
+  DIIS object
+"""
 mutable struct Diis
-  scr::String
+  """ maximum number of DIIS vectors """
   maxdiis::Int
+  """ threshold for residual norm to start DIIS """
   resthr::Float64
+  """ files for DIIS vectors """
   ampfiles::Array{String}
+  """ files for DIIS residuals """
   resfiles::Array{String}
+  """ square weights for DIIS residuals components """
+  weights::Array{Float64}
+  """ next vector to be replaced """
   next::Int
+  """ number of DIIS vectors """
   nDim::Int
+  """ B matrix """
   bmat::Array{Float64}
-  function Diis(scr_::String, maxdiis_::Int = 6)
-    ampfiles = [ joinpath(scr_, "amp"*string(i)*".bin") for i in 1:maxdiis_ ]
-    resfiles = [ joinpath(scr_, "res"*string(i)*".bin") for i in 1:maxdiis_ ]
-    new(scr_,maxdiis_,10.0,ampfiles,resfiles,1,0,zeros(maxdiis_+1,maxdiis_+1))
+  """
+    Diis(EC::ECInfo, weights = Float64[]; maxdiis::Int = EC.options.diis.maxdiis, resthr::Float64 = EC.options.diis.resthr)
+  
+  Create DIIS object. `weights` is an array of square weights for DIIS residuals components.
+  """
+  function Diis(EC::ECInfo, weights = Float64[]; maxdiis::Int = EC.options.diis.maxdiis, resthr::Float64 = EC.options.diis.resthr)
+    ampfiles = [ joinpath(EC.scr, "amp"*string(i)*EC.ext) for i in 1:maxdiis ]
+    resfiles = [ joinpath(EC.scr, "res"*string(i)*EC.ext) for i in 1:maxdiis ]
+    for i in 1:maxdiis
+      add_file!(EC, "amp"*string(i), "tmp", overwrite=true)
+      add_file!(EC, "res"*string(i), "tmp", overwrite=true)
+    end
+    new(maxdiis,resthr,ampfiles,resfiles,weights,1,0,zeros(maxdiis+1,maxdiis+1))
   end
 end
 
-function saveamps(diis::Diis,vecs,ipos)
+"""
+    saveamps(diis::Diis, vecs, ipos)
+
+  Save vectors to file (replacing previous vectors at position `ipos`).
+"""
+function saveamps(diis::Diis, vecs, ipos)
   miosave(diis.ampfiles[ipos],vecs...)
 end
 
-function saveres(diis::Diis,vecs,ipos)
-  miosave(diis.resfiles[ipos],vecs...)
+"""
+    saveres(diis::Diis, vecs, ipos)
+
+  Save residuals to file (replacing previous residuals at position `ipos`).
+"""
+function saveres(diis::Diis, vecs, ipos)
+  miosave(diis.resfiles[ipos], vecs...)
 end
+
+"""
+    loadvecs(file)
+
+  Load vectors from file.
+"""
 function loadvecs(file)
   return mioload(file, array_of_arrays = true)
 end
-function loadamps(diis::Diis,ipos)
+
+"""
+    loadamps(diis::Diis, ipos)
+
+  Load vectors from file at position `ipos`.
+"""
+function loadamps(diis::Diis, ipos)
   return loadvecs(diis.ampfiles[ipos])
 end
-function loadres(diis::Diis,ipos)
+
+"""
+    loadres(diis::Diis, ipos)
+
+  Load residuals from file at position `ipos`.
+"""
+function loadres(diis::Diis, ipos)
   return loadvecs(diis.resfiles[ipos])
 end
 
-function combine(diis::Diis,vecfiles,coeffs)
+"""
+    combine(diis::Diis, vecfiles, coeffs)
+
+  Combine vectors from files with coefficients.
+"""
+function combine(diis::Diis, vecfiles, coeffs)
   outvecs = coeffs[1] * loadvecs(vecfiles[1])
   for i in 2:diis.nDim
     outvecs += coeffs[i] * loadvecs(vecfiles[i])
@@ -48,7 +102,29 @@ function combine(diis::Diis,vecfiles,coeffs)
   return outvecs
 end
 
-function perform(diis::Diis,Amps, Res)
+"""
+    weighted_dot(diis::Diis, vecs1, vecs2)
+
+  Compute weighted (with diis.weights) dot product of vectors.
+"""
+function weighted_dot(diis::Diis, vecs1, vecs2)
+  if length(diis.weights) == 0
+    return vecs1 ⋅ vecs2
+  end
+  @assert length(vecs1) == length(diis.weights)
+  dot = 0.0
+  for i in eachindex(vecs1)
+    dot += diis.weights[i] * (vecs1[i] ⋅ vecs2[i])
+  end
+  return dot
+end
+
+"""
+    perform(diis::Diis, Amps, Res)
+
+  Perform DIIS.
+"""
+function perform(diis::Diis, Amps, Res)
   if diis.nDim < diis.maxdiis
     diis.nDim += 1
   end
@@ -56,12 +132,12 @@ function perform(diis::Diis,Amps, Res)
   nDim = diis.nDim
   saveamps(diis,Amps,ithis)
   saveres(diis,Res,ithis)
-  thisResDot = Res ⋅ Res
+  thisResDot = weighted_dot(diis, Res, Res)
   # update B matrix
   for i in 1:nDim
     if i != ithis
       resi = loadres(diis,i)
-      dot = Res ⋅ resi
+      dot = weighted_dot(diis, Res, resi)
       diis.bmat[i,ithis] = dot
       diis.bmat[ithis,i] = dot
     else
diff --git a/src/dump.jl b/src/dump.jl
index d33627c..96dc7c5 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -8,60 +8,151 @@ module FciDump
 
 # using LinearAlgebra
 # using NPZ
-using Parameters
-using ..MNPY
+using TensorOperations
+using DocStringExtensions
+using Printf
+using ..ElemCo.MNPY
 
-export FDump, read_fcidump, headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2
+export FDump, fd_exists, read_fcidump, write_fcidump, transform_fcidump
+export headvar, integ1, integ2, uppertriangular, uppertriangular_range
+export reorder_orbs_int2, modify_header!
 
 # optional variables which won't be written if =0
 const FDUMP_OPTIONAL=["IUHF", "ST", "III"]
 
+"""prefered order of keys in fcidump header (optional keys are not included)"""
+const FDUMP_KEYS=["NORB", "NELEC", "MS2", "ISYM", "ORBSYM" ]
+
 """
-molecular integrals 
+    FDump
+
+  Molecular integrals 
 
-the 2-e integrals are stored in the physcal notation: int2[pqrs] = <pq|rs>
+  The 2-e integrals are stored in the physicists' notation: `int2[pqrs]` ``= <pq|rs>=v_{pq}^{rs}``
+  and for `triang` the last two indices are stored as a single upper triangular index (r <= s)
+
+  $(TYPEDFIELDS)
 """
-@with_kw mutable struct FDump
+Base.@kwdef mutable struct FDump
+  """ 2-e⁻ integrals for restricted orbitals fcidump. """
   int2::Array{Float64} = []
+  """ αα 2-e⁻ integrals for unrestricted orbitals fcidump. """
   int2aa::Array{Float64} = []
+  """ ββ 2-e⁻ integrals for unrestricted orbitals fcidump. """
   int2bb::Array{Float64} = []
+  """ αβ 2-e⁻ integrals for unrestricted orbitals fcidump. """
   int2ab::Array{Float64} = []
+  """ 1-e⁻ integrals for restricted orbitals fcidump. """
   int1::Array{Float64} = []
+  """ α 1-e⁻ integrals for unrestricted orbitals fcidump. """
   int1a::Array{Float64} = []
+  """ β 1-e⁻ integrals for unrestricted orbitals fcidump. """
   int1b::Array{Float64} = []
+  """ core energy """
   int0::Float64 = 0.0
+  """ header of fcidump file, a dictionary of arrays. """
   head::Dict = Dict()
-  # use an upper triangular index for last two indices of 2e⁻ integrals 
+  """`⟨true⟩` use an upper triangular index for last two indices of 2e⁻ integrals.""" 
   triang::Bool = true
-  # a convinience variable, has to coincide with `head["IUHF"][1] > 0`
+  """`⟨false⟩` a convinience variable, has to coincide with `head["IUHF"][1] > 0`. """
   uhf::Bool = false
 end
 
-"""spin-free fcidump"""
+"""
+    FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict)
+
+  Spin-free fcidump
+"""
 FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict) = FDump(int2,[],[],[],int1,[],[],int0,head)
-"""spin-polarized fcidump"""
+"""
+    FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict)
+
+  Spin-polarized fcidump
+"""
 FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1a::Array{Float64},int1b::Array{Float64},int0::Float64,head::Dict) = FDump([],int2aa,int2bb,int2ab,[],int1a,int1b,int0,head)
 
-@enum SpinCase SCα SCβ SCαβ
+"""
+    FDump(norb,nelec;ms2=0,isym=1,orbsym=[],uhf=false,simtra=false,triang=true)
+
+  Create a new FDump object
+"""
+function FDump(norb, nelec; ms2=0, isym=1, orbsym=[], 
+               uhf=false, simtra=false, triang=true)
+  fd = FDump()
+  fd.head["NORB"] = [norb]
+  fd.head["NELEC"] = [nelec]
+  fd.head["MS2"] = [ms2]
+  fd.head["ISYM"] = [isym]
+  if isempty(orbsym)
+    fd.head["ORBSYM"] = ones(Int,norb)
+  else
+    fd.head["ORBSYM"] = orbsym
+  end
+  fd.head["IUHF"] = uhf ? [1] : [0]
+  fd.head["ST"] = simtra ? [1] : [0]
+  fd.triang = triang
+  fd.uhf = uhf
+  return fd
+end
+
+"""
+    modify_header!(fd::FDump, norb, nelec; ms2=-1, isym=-1, orbsym=[])
+
+  Modify header of FDump object
+"""
+function modify_header!(fd::FDump, norb, nelec; ms2=-1, isym=-1, orbsym=[])
+  fd.head["NORB"] = [norb]
+  fd.head["NELEC"] = [nelec]
+  if ms2 >= 0
+    fd.head["MS2"] = [ms2]
+  end
+  if isym >= 0
+    fd.head["ISYM"] = [isym]
+  end
+  if isempty(orbsym)
+    fd.head["ORBSYM"] = ones(Int,norb)
+  else
+    fd.head["ORBSYM"] = orbsym
+  end
+end
+
+"""
+    fd_exists(fd::FDump)
 
-"""return 1-e⁻ integrals """
-function integ1(fd::FDump,spincase::SpinCase = SCα)
+  Return true if the object is a non-empty FDump
+"""
+function fd_exists(fd::FDump)
+  return !isempty(fd.head)
+end
+
+"""
+    integ1(fd::FDump, spincase::Symbol=:α)
+
+  Return 1-e⁻ integrals (for UHF fcidump: for `spincase`).
+  `spincase` can be `:α` or `:β`.
+"""
+function integ1(fd::FDump, spincase::Symbol=:α)
   if !fd.uhf
     return fd.int1
-  elseif spincase == SCα
+  elseif spincase == :α
     return fd.int1a
   else
     return fd.int1b
   end
 end
 
-"""return 2-e⁻ integrals """
-function integ2(fd::FDump,spincase::SpinCase = SCα)
+"""
+    integ2(fd::FDump, spincase::Symbol=:α)
+
+  Return 2-e⁻ integrals (for UHF fcidump: for `spincase`).
+  `spincase` can be `:α`, `:β` or `:αβ`.
+"""
+function integ2(fd::FDump, spincase::Symbol=:α)
   if !fd.uhf
     return fd.int2
-  elseif spincase == SCα
+  elseif spincase == :α
     return fd.int2aa
-  elseif spincase == SCβ
+  elseif spincase == :β
     return fd.int2bb
   else
     return fd.int2ab
@@ -69,7 +160,9 @@ function integ2(fd::FDump,spincase::SpinCase = SCα)
 end
 
 """
-read ascii file (possibly with integrals in npy files)
+    read_fcidump(fcidump::String)
+
+  Read ascii file (possibly with integrals in npy files).
 """
 function read_fcidump(fcidump::String)
   fdf = open(fcidump)
@@ -92,7 +185,11 @@ function read_fcidump(fcidump::String)
   return fd
 end
 
-"""read header of fcidump file"""
+"""
+    read_header(fdfile::IOStream)
+
+  Read header of fcidump file.
+"""
 function read_header(fdfile)
   # put some defaults...
   head = Dict()
@@ -158,7 +255,11 @@ function read_header(fdfile)
 end
 
 
-"""read integrals from npy files"""
+"""
+    read_integrals!(fd::FDump, dir::AbstractString)
+
+  Read integrals from npy files.
+"""
 function read_integrals!(fd::FDump, dir::AbstractString)
   println("Read npy files")
   if !fd.uhf
@@ -177,16 +278,62 @@ function read_integrals!(fd::FDump, dir::AbstractString)
   fd.int0 = headvar(fd, "ENUC")
 end
 
-# return upper triangular index from two indices i1 <= i2
-function uppertriangular(i1,i2)
+""" 
+    uppertriangular(i1, i2)
+
+  Return upper triangular index from two indices i1 <= i2.
+"""
+function uppertriangular(i1, i2)
   return i1+i2*(i2-1)÷2
 end
 
-"""for not ab: particle symmetry is assumed.
-   Integrals are stored in physcal notation.
-   if triang: the last two indices are stored as a single upper triangular index
+""" 
+    uppertriangular(i1, i2, i3)
+
+  Return upper triangular index from three indices i1 <= i2 <= i3.
+"""
+function uppertriangular(i1, i2, i3)
+  return i1+i2*(i2-1)÷2+(i3+1)*i3*(i3-1)÷6
+end
+
+""" 
+    uppertriangular_range(i2)
+
+  Return range for the upper triangular index (i1 <= i2) for a given i2. 
 """
-function set_int2!(int2::AbstractArray,i1,i2,i3,i4,integ,triang,simtra,ab)
+function uppertriangular_range(i2)
+  return (i2*(i2-1)÷2+1):(i2*(i2+1)÷2)
+end
+
+""" 
+    uppertriangular_diagonal(i2)
+
+  Return index of diagonal of upper triangular index (i1 <= i2) for a given i2. 
+"""
+function uppertriangular_diagonal(i2)
+  return (i2*(i2+1)÷2)
+end
+
+""" 
+    strict_uppertriangular_range(i2)
+
+  Return range for the upper triangular index (i1 <= i2) without diagonal (i1 < i2) for a given i2. 
+"""
+function strict_uppertriangular_range(i2)
+  return (i2*(i2-1)÷2+1):(i2*(i2+1)÷2-1)
+end
+
+"""
+    set_int2!(int2::AbstractArray, i1, i2, i3, i4, integ, triang, simtra, ab)
+
+  Set 2-e integral in `int2` array to `integ` considering permutational symmetries.
+
+  For not `ab`: particle symmetry is assumed.
+  Integrals are stored in physicists' notation.
+  If `triang`: the last two indices are stored as a single upper triangular index.
+"""
+function set_int2!(int2::AbstractArray, i1, i2, i3, i4, integ,
+                   triang, simtra, ab)
   if triang
     @assert !ab
     if i2 == i4
@@ -252,7 +399,11 @@ function set_int1!(int1, i1, i2, integ, simtra)
   end
 end
 
-"""read integrals from fcidump file"""
+"""
+    read_integrals!(fd::FDump, fdfile::IOStream)
+
+  Read integrals from fcidump file
+"""
 function read_integrals!(fd::FDump, fdfile::IOStream)
   norb = headvar(fd, "NORB")
   simtra = (headvar(fd, "ST") > 0)
@@ -326,8 +477,12 @@ function read_integrals!(fd::FDump, fdfile::IOStream)
   end
 end
 
-"""check header for the key, return value if a list, 
-or the element or nothing if not there"""
+"""
+    headvar(head::Dict, key::String)
+
+  Check header for `key`, return value if a list, 
+  or the element or nothing if not there.
+"""
 function headvar(head::Dict, key::String)
   val = get(head, key, nothing)
   if isnothing(val)
@@ -339,13 +494,21 @@ function headvar(head::Dict, key::String)
   end
 end
 
-"""check header for the key, return value if a list, 
-or the element or nothing if not there"""
+"""
+    headvar(fd::FDump, key::String)
+
+  Check header for `key`, return value if a list, 
+  or the element or nothing if not there.
+"""
 function headvar(fd::FDump, key::String )
   return headvar(fd.head, key)
 end
 
-"""mmap integral file (from head[key])"""
+"""
+    mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString)
+
+  Memory-map integral file (from head[key])
+"""
 function mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString)
   file = headvar(fd, key)
   if isnothing(file)
@@ -358,4 +521,355 @@ function mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString)
   return mnpymmap(file)
 end
 
+"""
+    write_fcidump(fd::FDump, fcidump::String, tol=1e-12)
+
+  Write fcidump file.
+"""
+function write_fcidump(fd::FDump, fcidump::String, tol=1e-12)
+  println("Write fcidump $fcidump"...)
+  fdf = open(fcidump,"w")
+  write_header(fd,fdf)
+  write_integrals(fd,fdf,tol)
+  close(fdf)
+end
+
+"""
+    write_header(fd::FDump, fdf)
+
+  Write header of fcidump file.
+"""
+function write_header(fd::FDump, fdf)
+  println(fdf, "&FCI")
+  for key in FDUMP_KEYS
+    val = headvar(fd, key)
+    if !isnothing(val)
+      println(fdf, " ", key, "=", join(val, ","), ",")
+    end
+  end
+  for (key,val) in fd.head
+    if key in FDUMP_KEYS
+      continue
+    end
+    if key in FDUMP_OPTIONAL && val[1] == 0
+      continue
+    end
+    println(fdf, " ", key, "=", join(val, ","), ",")
+  end
+  println(fdf, "/")
+end
+
+"""
+    print_int_value(fdf, integ, i1, i2, i3, i4)
+
+  Print integral value to fdf file.
+"""
+function print_int_value(fdf, integ, i1, i2, i3, i4)
+  @printf(fdf, "%23.15e %3i %3i %3i %3i\n", integ, i1, i2, i3, i4)
+end
+
+"""
+    write_integrals(fd::FDump, fdf, tol)
+
+  Write integrals to fdf file.
+"""
+function write_integrals(fd::FDump, fdf, tol)
+  simtra = (headvar(fd, "ST") > 0)
+  if !fd.uhf
+    write_integrals2(fd.int2, fdf, tol, fd.triang, simtra)
+    write_integrals1(fd.int1, fdf, tol, simtra)
+  else
+    write_integrals2(fd.int2aa, fdf, tol, fd.triang, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+    write_integrals2(fd.int2bb, fdf, tol, fd.triang, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+    write_integrals2ab(fd.int2ab, fdf, tol, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+    write_integrals1(fd.int1a, fdf, tol, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+    write_integrals1(fd.int1b, fdf, tol, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+  end
+  print_int_value(fdf,fd.int0,0,0,0,0)
+end
+
+"""
+    write_integrals2(int2, fdf, tol, triang, simtra)
+
+  Write 2-e integrals to fdf file.
+"""
+function write_integrals2(int2, fdf, tol, triang, simtra)
+  norb = size(int2,1)
+  if triang
+    inds = (p,q,r,s) -> CartesianIndex(p,q,uppertriangular(r,s))
+    indslow = (p,q,r,s) -> CartesianIndex(q,p,uppertriangular(s,r))
+  else
+    inds = (p,q,r,s) -> CartesianIndex(p,q,r,s)
+    indslow = (p,q,r,s) -> CartesianIndex(p,q,r,s)
+  end
+  if simtra
+    for p = 1:norb
+      for q = 1:norb
+        for r = 1:p-1
+          # lower triangle (q>s)
+          for s = 1:q-1
+            val = int2[indslow(p,r,q,s)]
+            if abs(val) > tol
+              print_int_value(fdf,val,p,q,r,s)
+            end
+          end
+          # upper triangle (q<=s)
+          for s = q:norb
+            val = int2[inds(p,r,q,s)]
+            if abs(val) > tol
+              print_int_value(fdf,val,p,q,r,s)
+            end
+          end
+        end
+        # r==p case
+        r = p
+        for s = 1:q
+          val = int2[indslow(p,r,q,s)]
+          if abs(val) > tol
+            print_int_value(fdf,val,p,q,r,s)
+          end
+        end
+      end
+    end
+  else
+    # normal case
+    for p in 1:norb
+      for q in 1:p
+        for r in 1:p
+          for s in 1:r
+            if r*(r-1)/2+s <= p*(p-1)/2+q
+              if s < q 
+                # lower triangle
+                val = int2[indslow(p,r,q,s)]
+              else
+                # upper triangle
+                val = int2[inds(p,r,q,s)]
+              end
+              if abs(val) > tol
+                print_int_value(fdf,val,p,q,r,s)
+              end
+            end
+          end
+        end
+      end
+    end
+  end
+end
+function write_integrals2ab(int2, fdf, tol, simtra)
+  norb = size(int2,1)
+  if simtra
+    for p = 1:norb
+      for q = 1:norb
+        for r = 1:norb
+          for s = 1:norb
+            val = int2[p,r,q,s]
+            if abs(val) > tol
+              print_int_value(fdf,val,p,q,r,s)
+            end
+          end
+        end
+      end
+    end
+  else
+    # normal αβ case
+    for p in 1:norb
+      for q in 1:p
+        for r in 1:norb
+          for s in 1:r
+            val = int2[p,r,q,s]
+            if abs(val) > tol
+              print_int_value(fdf,val,p,q,r,s)
+            end
+          end
+        end
+      end
+    end
+  end
+end
+
+"""
+    write_integrals1(int1, fdf, tol, simtra)
+
+  Write 1-e integrals to fdf file.
+"""
+function write_integrals1(int1, fdf, tol, simtra)
+  norb = size(int1,1)
+  if simtra
+    for p = 1:norb
+      for q = 1:norb
+        val = int1[p,q]
+        if abs(val) > tol
+          print_int_value(fdf,val,p,q,0,0)
+        end
+      end
+    end
+  else
+    # normal case
+    for p = 1:norb
+      for q = 1:p
+        val = int1[p,q]
+        if abs(val) > tol
+          print_int_value(fdf,val,p,q,0,0)
+        end
+      end
+    end
+  end
+end
+
+""" 
+    transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray)
+
+  Transform integrals to new basis using Tl and Tr transformation matrices. 
+  For UHF fcidump, Tl and Tr are arrays of matrices for α and β spin.
+  If Tl and Tr are arrays of arrays, then the function transforms rhf fcidump to uhf fcidump.
+"""
+function transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray) 
+  println("Transform integrals...")
+  if length(Tl) == 2 && typeof(Tl[1]) <: AbstractArray
+    genuhfdump = true
+  else
+    genuhfdump = false
+    @assert !fd.uhf # from uhf fcidump can generate only uhf fcidump
+  end
+  if fd.uhf
+    fd.int2aa = transform_int2(fd.int2aa, Tl[1], Tl[1], Tr[1], Tr[1], fd.triang, fd.triang)
+    fd.int2bb = transform_int2(fd.int2bb, Tl[2], Tl[2], Tr[2], Tr[2], fd.triang, fd.triang)
+    fd.int2ab = transform_int2(fd.int2ab, Tl[1], Tl[2], Tr[1], Tr[2], false, false)
+    fd.int1a = transform_int1(fd.int1a, Tl[1], Tr[1])
+    fd.int1b = transform_int1(fd.int1b, Tl[2], Tr[2])
+  elseif genuhfdump
+    # change fcidump from rhf to uhf format
+    fd.int2aa = transform_int2(fd.int2, Tl[1], Tl[1], Tr[1], Tr[1], fd.triang, fd.triang)
+    fd.int2bb = transform_int2(fd.int2, Tl[2], Tl[2], Tr[2], Tr[2], fd.triang, fd.triang)
+    fd.int2ab = transform_int2(fd.int2, Tl[1], Tl[2], Tr[1], Tr[2], fd.triang, false)
+    fd.int1a = transform_int1(fd.int1, Tl[1], Tr[1])
+    fd.int1b = transform_int1(fd.int1, Tl[2], Tr[2])
+    fd.int2 = []
+    fd.int1 = []
+    fd.head["IUHF"] = [1]
+    fd.uhf = true
+  else
+    fd.int2 = transform_int2(fd.int2, Tl, Tl, Tr, Tr, fd.triang, fd.triang)
+    fd.int1 = transform_int1(fd.int1, Tl, Tr)
+  end
+end
+
+"""
+    transform_int2(int2::AbstractArray, Tl::AbstractArray, Tl2::AbstractArray, 
+                   Tr::AbstractArray, Tr2::AbstractArray, triang_in, triang_out)
+
+  Transform 2-e integrals to new basis using `Tl`/`Tl2` and `Tr`/`Tr2` transformation matrices.
+
+  ``v_{pq}^{rs} = v_{p'q'}^{r's'}``* `Tl`[p',p] * `Tl2`[q',q] * `Tr`[r',r] * `Tr2`[s',s]
+
+  If `triang`: the last two indices are stored as a single upper triangular index.
+"""
+function transform_int2(int2::AbstractArray, Tl::AbstractArray, Tl2::AbstractArray, 
+                        Tr::AbstractArray, Tr2::AbstractArray, triang_in, triang_out)
+  norb = size(int2,1)
+  if triang_in && triang_out
+    int2t = zeros(norb,norb,norb*(norb+1)÷2)
+    int_3i = zeros(norb,norb,norb)
+    for s = 1:norb
+      rs = strict_uppertriangular_range(s)
+      rrange = 1:s-1
+      if length(rs) > 0
+        @tensoropt int_3i[p,q,r] = int2[:,:,rs][p',q',r'] * Tl[p',p] * Tl2[q',q] * Tr[rrange,:][r',r]
+      end
+      # contribution from the diagonal <p'q'|s's'> 
+      ss = uppertriangular_diagonal(s)
+      @tensoropt int_3i[p,q,r] += 0.5*int2[:,:,ss][p',q'] * Tl[p',p] * Tl2[q',q] * Tr[s,:][r]
+      for s1 = 1:norb
+        rs1 = uppertriangular_range(s1)
+        rrange = 1:s1
+        Tr2ss1 = Tr2[s,s1]
+        @tensoropt int2t[:,:,rs1][p,q,r] += int_3i[:,:,rrange][p,q,r] * Tr2ss1
+        @tensoropt int2t[:,:,rs1][p,q,r] += int_3i[:,:,s1][q,p] * Tr2[s,rrange][r]
+      end
+    end
+  elseif triang_in && ! triang_out
+    int2t = zeros(norb,norb,norb,norb)
+    int_3i = zeros(norb,norb,norb)
+    int_3i2 = zeros(norb,norb,norb)
+    for s = 1:norb
+      rs = strict_uppertriangular_range(s)
+      rrange = 1:s-1
+      if length(rs) > 0
+        @tensoropt int_3i[p,q,r] = int2[:,:,rs][p',q',r'] * Tl[p',p] * Tl2[q',q] * Tr[rrange,:][r',r]
+        @tensoropt int_3i2[p,q,r] = int2[:,:,rs][p',q',r'] * Tl2[p',p] * Tl[q',q] * Tr2[rrange,:][r',r]
+      end
+      # contribution from the diagonal <p'q'|s's'> 
+      ss = uppertriangular_diagonal(s)
+      @tensoropt int_3i[p,q,r] += 0.5*int2[:,:,ss][p',q'] * Tl[p',p] * Tl2[q',q] * Tr[s,:][r]
+      @tensoropt int_3i2[p,q,r] += 0.5*int2[:,:,ss][p',q'] * Tl2[p',p] * Tl[q',q] * Tr2[s,:][r]
+
+      @tensoropt int2t[p,q,r,s'] += int_3i[p,q,r] * Tr2[s,:][s']
+      @tensoropt int2t[p,q,r,s'] += int_3i2[q,p,s'] * Tr[s,:][r]
+    end
+  elseif !triang_in && triang_out
+    error("Can't transform from non-triangular to triangular")
+  else
+    @tensoropt int2t[p,q,r,s] := int2[p',q',r',s']*Tl[p',p]*Tl2[q',q]*Tr[r',r]*Tr2[s',s]
+  end
+  return int2t
+end
+
+""" 
+    transform_int1(int1::AbstractArray, Tl::AbstractArray,  Tr::AbstractArray)
+
+  Transform 1-e integrals to new basis using `Tl` and `Tr` transformation matrices.
+"""
+function transform_int1(int1::AbstractArray, Tl::AbstractArray,  Tr::AbstractArray)
+  @tensoropt int1t[p,q] := int1[p',q'] * Tl[p',p] * Tr[q',q]
+  return int1t
+end
+
+"""
+    reorder_orbs_int2(int2::AbstractArray, orbs)
+
+  Reorder orbitals in 2-e integrals according to `orbs`.
+
+  `orbs`can be a subset of orbitals or a permutation of orbitals.
+  Return `int2[orbs[p],orbs[q],orbs[r],orbs[s]]` or the triangular version.
+"""
+function reorder_orbs_int2(int2::AbstractArray, orbs)
+  norb = size(int2,1)
+  norbnew = length(orbs)
+  if orbs == 1:norb
+    return int2
+  end
+  if norbnew == 0
+    if ndims(int2) == 3
+      return zeros(0,0,0)
+    else
+      return zeros(0,0,0,0)
+    end
+  end
+  @assert maximum(orbs) <= norb && minimum(orbs) > 0 "Orbital index out of range"
+  if ndims(int2) == 3
+    # triangular
+    int2t = zeros(norbnew, norbnew, norbnew*(norbnew+1)÷2)
+    for s = 1:norbnew
+      for r = 1:s
+        ro = orbs[r]
+        so = orbs[s]
+        if ro <= so
+          int2t[:,:,uppertriangular(r,s)] = int2[orbs,orbs,uppertriangular(ro, so)]
+        else
+          int2t[:,:,uppertriangular(r,s)] = permutedims(int2[orbs,orbs,uppertriangular(so, ro)], [2,1])
+        end
+      end
+    end
+  else
+    int2t = zeros(length(orbs),length(orbs),length(orbs),length(orbs))
+    int2t = int2[orbs,orbs,orbs,orbs]
+  end
+  return int2t
+end
+
 end #module
diff --git a/src/dumptools.jl b/src/dumptools.jl
new file mode 100644
index 0000000..93a0f08
--- /dev/null
+++ b/src/dumptools.jl
@@ -0,0 +1,59 @@
+"""
+    DumpTools module
+
+  Tools for manipulating FCIDump files.
+"""
+module DumpTools
+
+using LinearAlgebra
+using ..ElemCo.FciDump
+using ..ElemCo.ECInfos
+using ..ElemCo.FockFactory
+
+export freeze_orbs_in_dump
+
+"""
+    freeze_orbs_in_dump(EC::ECInfo, freeze_orbs)
+
+  Freeze orbitals in FCIDump file `EC.fd` according to an array or range `freeze_orbs`.
+"""
+function freeze_orbs_in_dump(EC::ECInfo, freeze_orbs)
+  println("Freeze orbitals...")
+  setup_space_fd!(EC)
+  if EC.fd.uhf
+    full_fock_a = gen_fock(EC, :α) 
+    full_fock_b = gen_fock(EC, :β)
+  else
+    full_fock = gen_fock(EC)
+  end
+  space_save = save_space(EC)
+  SP = EC.space
+  freeze_occ = intersect(SP['o'], freeze_orbs)
+  freeze_virt = intersect(SP['v'], freeze_orbs)
+  ncore_orbs = freeze_nocc!(EC, freeze_occ)
+  nfrozvirt = freeze_nvirt!(EC, 0, freeze_virt)
+  nonfrozen = setdiff(SP[':'], freeze_occ, freeze_virt)
+  nelec = headvar(EC.fd, "NELEC") - 2*ncore_orbs
+  norbs = headvar(EC.fd, "NORB") - ncore_orbs - nfrozvirt
+  @assert length(nonfrozen) == norbs
+  if EC.fd.uhf
+    core_fock_a = full_fock_a - gen_fock(EC, :α) 
+    core_fock_b = full_fock_b - gen_fock(EC, :β)
+    EC.fd.int0 += sum(diag(EC.fd.int1a)[freeze_occ]) + sum(diag(EC.fd.int1b)[freeze_occ]) + 
+        0.5*(sum(diag(core_fock_a)[freeze_occ]) + sum(diag(core_fock_b)[freeze_occ]))
+
+    EC.fd.int1a = EC.fd.int1a[nonfrozen,nonfrozen] + core_fock_a[nonfrozen,nonfrozen]
+    EC.fd.int1b = EC.fd.int1b[nonfrozen,nonfrozen] + core_fock_b[nonfrozen,nonfrozen]
+    EC.fd.int2aa = reorder_orbs_int2(EC.fd.int2aa, nonfrozen)
+    EC.fd.int2bb = reorder_orbs_int2(EC.fd.int2bb, nonfrozen)
+    EC.fd.int2ab = reorder_orbs_int2(EC.fd.int2ab, nonfrozen)
+  else
+    core_fock = full_fock - gen_fock(EC)
+    EC.fd.int0 += 2*sum(diag(EC.fd.int1)[freeze_occ]) + sum(diag(core_fock)[freeze_occ]) 
+    EC.fd.int1 = EC.fd.int1[nonfrozen,nonfrozen] + core_fock[nonfrozen,nonfrozen]
+    EC.fd.int2 = reorder_orbs_int2(EC.fd.int2, nonfrozen)
+  end
+  modify_header!(EC.fd, norbs, nelec)
+end
+
+end #module
\ No newline at end of file
diff --git a/src/e-co.jl b/src/e-co.jl
deleted file mode 100644
index 059d3f5..0000000
--- a/src/e-co.jl
+++ /dev/null
@@ -1,184 +0,0 @@
-#!/usr/bin/env julia
-
-include("myio.jl")
-include("mnpy.jl")
-include("dump.jl")
-include("diis.jl")
-include("ecinfos.jl")
-include("utils.jl")
-include("ecmethods.jl")
-include("tensortools.jl")
-include("fock.jl")
-include("cc.jl")
-
-include("msystem.jl")
-include("integrals.jl")
-include("dfhf.jl")
-
-"""
-Electron-Correlation methods 
-
-"""
-module eCo
-
-try
-  using MKL
-catch
-  println("MKL package not found, using OpenBLAS.")
-end
-using LinearAlgebra
-#BLAS.set_num_threads(1)
-using ArgParse
-using ..Utils
-using ..ECInfos
-using ..ECMethods
-using ..TensorTools
-using ..Focks
-using ..CoupledCluster
-using ..FciDump
-
-function parse_commandline(EC::ECInfo)
-  s = ArgParseSettings()
-  @add_arg_table s begin
-    "--method", "-m"
-      help = "method or list of methods to calculate"
-      arg_type = String
-      default = "dcsd"
-    "--scratch", "-s"
-      help = "scratch directory"
-      arg_type = String
-      default = "e-cojlscr"
-    "--verbosity", "-v"
-      help = "verbosity"
-      arg_type = Int
-      default = 2
-    "--occa"
-      help = "occupied α orbitals (in '1-3+5' format)"
-      arg_type = String
-      default = "-"
-    "--occb"
-      help = "occupied β orbitals (in '1-3+6' format)"
-      arg_type = String
-      default = "-"
-    "--force", "-f"
-      help = "supress some of the error messages (ignore_error)"
-      action = :store_true
-    "arg1"
-      help = "input file (currently fcidump file)"
-      default = "FCIDUMP"
-    "--test", "-t"
-      action = :store_true
-
-  end
-  args = parse_args(s)
-  EC.scr = args["scratch"]
-  EC.verbosity = args["verbosity"]
-  EC.ignore_error = args["force"]
-  fcidump_file = args["arg1"]
-  method = args["method"]
-  occa = args["occa"]
-  occb = args["occb"]
-  test = args["test"]
-  if test
-    include("../test/h2o.jl")
-    include("../test/h2o_st1.jl")
-    include("../test/h2o_cation.jl")
-    exit(0)
-  end
-  return fcidump_file, method, occa, occb
-end
-
-function main()
-  t1 = time_ns()
-  EC = ECInfo()
-  fcidump, method_string, occa, occb = parse_commandline(EC)
-  method_names = split(method_string)
-  # create scratch directory
-  mkpath(EC.scr)
-  EC.scr = mktempdir(EC.scr)
-  # read fcidump intergrals
-  EC.fd = read_fcidump(fcidump)
-  t1 = print_time(EC,t1,"read fcidump",1)
-  println(size(EC.fd.int2))
-  norb = headvar(EC.fd, "NORB")
-  nelec = headvar(EC.fd, "NELEC")
-  ms2 = headvar(EC.fd, "MS2")
-
-  SP = EC.space
-
-  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec, ms2)
-  SP[':'] = 1:headvar(EC.fd,"NORB")
-
-
-  closed_shell = (SP['o'] == SP['O'] && !EC.fd.uhf)
-
-  addname=""
-  if !closed_shell
-    addname = "U"
-  end
-
-  # calculate fock matrix 
-  if closed_shell
-    EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
-    EC.fockb = EC.fock
-    EC.ϵob = EC.ϵo
-    EC.ϵvb = EC.ϵv
-  else
-    EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
-    EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
-  end
-  t1 = print_time(EC,t1,"fock matrix",1)
-
-  # calculate HF energy
-  if closed_shell
-    EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP['o']]) + EC.fd.int0
-  else
-    EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']])) + EC.fd.int0
-  end
-  println(addname*"HF energy: ",EHF)
-
-  for mname in method_names
-    println()
-    println("Next method: ",mname)
-    ecmethod = ECMethod(mname)
-    if ecmethod.unrestricted
-      add2name = "U"
-      closed_shell_method = false
-    else
-      add2name = addname
-      closed_shell_method = closed_shell
-    end
-    # at the moment we always calculate MP2 first
-    # calculate MP2
-    if closed_shell_method
-      EMp2, T2 = calc_MP2(EC)
-    else
-      EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
-    end
-    println(add2name*"MP2 correlation energy: ",EMp2)
-    println(add2name*"MP2 total energy: ",EMp2+EHF)
-    t1 = print_time(EC,t1,"MP2",1)
-
-    if ecmethod.theory == "MP"
-      continue
-    end
-    closed_shell || error("Open-shell methods not implemented yet")
-    dc = (ecmethod.theory == "DC")
-    T1 = nothing
-    if ecmethod.exclevel[1] == FullExc
-      T1 = zeros(size(SP['v'],1),size(SP['o'],1))
-    end
-    if ecmethod.exclevel[3] != NoExc
-      error("no triples implemented yet...")
-    end
-    ECC = calc_cc!(EC, T1, T2, dc)
-    println("$mname correlation energy: ",ECC)
-    println("$mname total energy: ",ECC+EHF)
-    t1 = print_time(EC, t1,"CC",1)
-  end
-end
-if abspath(PROGRAM_FILE) == @__FILE__
-  main()
-end
-
-end #module
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 31e395c..6ff65e2 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -1,63 +1,521 @@
-""" various global infos """
+""" Various global infos """
 module ECInfos
-using Parameters
-using ..FciDump
-
-export ECInfo, parse_orbstring, get_occvirt
-
-@with_kw mutable struct ECInfo
-  # path to scratch directory
-  scr::String = "e-cojlscr"
-  thr::Float64 = 1.e-10
-  maxit::Int = 50
-  shifts::Float64 = 0.15
-  shiftp::Float64 = 0.2
+using DocStringExtensions
+using ..ElemCo.AbstractEC
+using ..ElemCo.Utils
+using ..ElemCo.FciDump
+using ..ElemCo.MSystem
+
+export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
+export setup_space_fd!, setup_space_ms!, setup_space!, reset_wf_info!
+export is_closed_shell
+export freeze_core!, freeze_nocc!, freeze_nvirt!, save_space, restore_space!
+export n_occ_orbs, n_occb_orbs, n_orbs, n_virt_orbs, n_virtb_orbs, len_spaces
+export file_exists, add_file!, copy_file!, delete_file!, delete_files!, delete_temporary_files!
+export isalphaspin, space4spin
+
+include("options.jl")
+
+"""
+    ECInfo
+
+  Global information for `ElemCo`.
+
+  $(TYPEDFIELDS)
+"""
+Base.@kwdef mutable struct ECInfo <: AbstractECInfo
+  """`⟨"system-tmpdir/elemcojlscr/jl_*"⟩` path to scratch directory. """
+  scr::String = mktempdir(mkpath(joinpath(tempdir(),"elemcojlscr")))
+  """`⟨".bin"⟩` extension of temporary files. """
+  ext::String = ".bin"
+  """`⟨2⟩` verbosity level. """
   verbosity::Int = 2
-  # cholesky threshold
-  choltol::Float64 = 1.e-8
+  """ options. """
+  options::Options = Options()
+  """ molecular system. """
+  ms::MSys = MSys()
+  """ fcidump. """
   fd::FDump = FDump()
+  """ information about (temporary) files. 
+  The naming convention is: `prefix`_ + `name` (+extension `EC.ext` added automatically).
+  `prefix` can be:
+    - `d` for dressed integrals 
+    - `S` for overlap matrix
+    - `f` for Fock matrix
+    - `e` for orbital energies
+    - `D` for density matrix
+    - `h` for core Hamiltonian
+    - `C` for transformation from one basis to another
+    - `T` for amplitudes
+    - `U` for trial vectors or Lagrange multipliers
+
+  `name` is given by the subspaces involved:
+    - `o` for occupied
+    - `v` for virtual
+    - `O` for occupied-β
+    - `V` for virtual-β
+    - `m` for (full) MO space
+    - `M` for (full) β-MO space
+    - `A` for AO basis
+    - `a` for active orbitals
+    - `d` for doubly-occupied (closed-shell) orbitals
+    - `s` for singly-occupied (open-shell) orbitals
+    - `S` for singly-occupied with β electron (open-shell) orbitals
+    - `P` for auxiliary orbitals (fitting basis)
+    - `L` for auxiliary orbitals (Cholesky decomposition, orthogonal)
+    - `X` for auxiliary orbitals (amplitudes decomposition)
+
+  The order of subspaces is important, e.g., `ov` is occupied-virtual, `vo` is virtual-occupied.
+  Normally, the first subspaces correspond to subscripts of the tensor. 
+  For example, `T_vo` contains the singles amplitudes ``T_{a}^{i}``.
+  Disambiguity can be resolved by introducing `^` to separate the subscripts from the superscripts,
+  e.g., `d_XX` contains ``\\hat v_{XY}`` and `d_^XX` contains ``\\hat v^{XY}`` integrals.
+  """
+  files::Dict{String,String} = Dict{String,String}()
+
+  """`⟨false⟩` ignore various errors. """
   ignore_error::Bool = false
-  # subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general
+  """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':'/'m'/'M' full MO. """
   space::Dict{Char,Any} = Dict{Char,Any}()
-  fock::Array{Float64} = Float64[]
-  fockb::Array{Float64} = Float64[]
-  ϵo::Array{Float64} = Float64[]
-  ϵv::Array{Float64} = Float64[]
-  ϵob::Array{Float64} = Float64[]
-  ϵvb::Array{Float64} = Float64[]
-  use_kext::Bool = true
-  calc_d_vvvv::Bool = false
-  calc_d_vvvo::Bool = false
-  calc_d_vovv::Bool = false
-  calc_d_vvoo::Bool = false
-  triangular_kext = true
-end
-
-"""
-parse a string specifying some list of orbitals, e.g., 
-`-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`
-or use ':' and ';' instead of '-' and '+', respectively
-"""
-function parse_orbstring(orbs::String)
+end
+
+"""
+    reset_wf_info!(EC::ECInfo)
+
+  Reset [`ECInfos.WfOptions`](@ref ECInfos.WfOptions) to default.
+"""
+function reset_wf_info!(EC::ECInfo)
+  EC.options.wf = WfOptions()
+end
+
+"""
+    setup_space_fd!(EC::ECInfo)
+
+  Setup EC.space from fcidump EC.fd.
+"""
+function setup_space_fd!(EC::ECInfo)
+  @assert fd_exists(EC.fd) "EC.fd is not set up!"
+  nelec = EC.options.wf.nelec
+  charge = EC.options.wf.charge
+  ms2 = EC.options.wf.ms2
+
+  norb = headvar(EC.fd, "NORB")
+  nelec_from_fcidump = headvar(EC.fd, "NELEC")
+  nelec = (nelec < 0) ? nelec_from_fcidump : nelec
+  nelec -= charge
+  ms2_default = (nelec == nelec_from_fcidump) ? headvar(EC.fd, "MS2") : mod(nelec,2)
+  ms2 = (ms2 < 0) ? ms2_default : ms2
+  orbsym = convert(Vector{Int},headvar(EC.fd, "ORBSYM"))
+  setup_space!(EC, norb, nelec, ms2, orbsym)
+end
+
+"""
+    setup_space_ms!(EC::ECInfo)
+
+  Setup EC.space from molecular system EC.ms.
+"""
+function setup_space_ms!(EC::ECInfo)
+  @assert ms_exists(EC.ms) "EC.ms is not set up!"
+  nelec = EC.options.wf.nelec
+  charge = EC.options.wf.charge
+  ms2 = EC.options.wf.ms2
+
+  norb = guess_norb(EC.ms) 
+  nelec = (nelec < 0) ? guess_nelec(EC.ms) : nelec
+  nelec -= charge
+  ms2 = (ms2 < 0) ? mod(nelec,2) : ms2
+  orbsym = ones(Int,norb)
+  println("Number of orbitals: ", norb)
+  println("Number of electrons: ", nelec)
+  println("Spin: ", ms2)
+  setup_space!(EC, norb, nelec, ms2, orbsym)
+end
+
+"""
+    setup_space!(EC::ECInfo, norb, nelec, ms2, orbsym)
+
+  Setup EC.space from `norb`, `nelec`, `ms2`, `orbsym` or `occa`/`occb`.
+"""
+function setup_space!(EC::ECInfo, norb, nelec, ms2, orbsym)
+  occa = EC.options.wf.occa
+  occb = EC.options.wf.occb
+  SP = EC.space
+  println("Number of orbitals: ", norb)
+  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec; ms2, orbsym)
+  SP['d'] = intersect(SP['o'], SP['O'])
+  SP['s'] = setdiff(SP['o'], SP['d'])
+  SP['S'] = setdiff(SP['O'], SP['d'])
+  SP[':'] = SP['m'] = SP['M'] = 1:norb
+  return
+end
+
+"""
+    is_closed_shell(EC::ECInfo)
+
+  Check if the system is closed-shell 
+  according the to the reference occupation and FCIDump.
+"""
+function is_closed_shell(EC::ECInfo)
+  SP = EC.space
+  SP_changed = false
+  if !haskey(SP, 'o') || !haskey(SP, 'O')
+    SP_save = save_space(EC)
+    setup_space_fd!(EC)
+    SP_changed = true
+    SP = EC.space
+  end
+  cs = (SP['o'] == SP['O'] && !EC.fd.uhf)
+  if SP_changed
+    restore_space!(EC, SP_save)
+  end
+  return cs
+end
+
+"""
+    n_occ_orbs(EC::ECInfo)
+
+  Return number of occupied orbitals (for UHF: α).
+"""
+function n_occ_orbs(EC::ECInfo)
+  return length(EC.space['o'])
+end
+  
+"""
+    n_occb_orbs(EC::ECInfo)
+
+  Return number of occupied orbitals (β).
+"""
+function n_occb_orbs(EC::ECInfo)
+  return length(EC.space['O'])
+end
+
+"""
+    n_orbs(EC::ECInfo)
+
+  Return number of orbitals.
+"""
+function n_orbs(EC::ECInfo)
+  return length(EC.space[':'])
+end
+
+"""
+    n_virt_orbs(EC::ECInfo)
+
+  Return number of virtual orbitals (for UHF: α).
+"""
+function n_virt_orbs(EC::ECInfo)
+  return length(EC.space['v'])
+end
+
+"""
+    n_virtb_orbs(EC::ECInfo)
+
+  Return number of virtual orbitals (β).
+"""
+function n_virtb_orbs(EC::ECInfo)
+  return length(EC.space['V'])
+end
+
+"""
+    len_spaces(EC::ECInfo, spaces::String)
+
+  Return lengths of `spaces` (e.g., "vo" for occupied and virtual orbitals).
+"""
+function len_spaces(EC::ECInfo, spaces::String)
+  return [length(EC.space[sp]) for sp in spaces]
+end
+
+"""
+    freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int, freeze_orbs=[])
+
+  Freeze `freeze_nocc` occupied orbitals or orbitals on the `freeze_orbs` list. 
+  If `freeze_nocc` is negative and `freeze_orbs` is empty: guess the number of core orbitals.
+
+  `core` as in [`MSystem.guess_ncore`](@ref).
+"""
+function freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int, freeze_orbs=[])
+  if freeze_nocc < 0 && isempty(freeze_orbs)
+    freeze_orbs = 1:guess_ncore(EC.ms, core)
+  elseif freeze_nocc >= 0 && isempty(freeze_orbs)
+    freeze_orbs = 1:freeze_nocc
+  elseif freeze_nocc >= 0 && !isempty(freeze_orbs)
+    error("Cannot specify both freeze_nocc and freeze_orbs in freeze_core!.")
+  end
+  freeze_nocc!(EC, freeze_orbs)
+  return length(freeze_orbs)
+end
+
+"""
+    freeze_nocc!(EC::ECInfo, freeze)
+
+  Freeze occupied orbitals from the `freeze` list.
+"""
+function freeze_nocc!(EC::ECInfo, freeze)
+  nfreeze = length(freeze)
+  if nfreeze != length(intersect(EC.space['o'],freeze)) || nfreeze != length(intersect(EC.space['O'],freeze)) 
+    error("Cannot freeze more occupied orbitals than there are.")
+  end
+  if isempty(freeze)
+    return 0
+  end
+  println("Freezing ", nfreeze, " occupied orbitals")
+  println()
+  setdiff!(EC.space['o'], freeze)
+  setdiff!(EC.space['O'], freeze)
+  return nfreeze
+end
+
+"""
+    freeze_nvirt!(EC::ECInfo, nfreeze::Int, freeze_orbs=[])
+
+  Freeze `nfreeze` virtual orbitals or orbitals on the `freeze_orbs` list.
+"""
+function freeze_nvirt!(EC::ECInfo, nfreeze::Int, freeze_orbs=[])
+  if nfreeze > 0 
+    if isempty(freeze_orbs)
+      freeze_orbs = 1:nfreeze
+    else
+      error("Cannot specify both nfreeze and freeze_orbs in freeze_nvirt!.")
+    end
+  end
+  nfreeze = length(freeze_orbs)
+  if nfreeze != length(intersect(EC.space['v'],freeze_orbs)) || nfreeze != length(intersect(EC.space['V'],freeze_orbs)) 
+    error("Cannot freeze more virtual orbitals than there are.")
+  end
+  if isempty(freeze_orbs)
+    return 0
+  end
+  println("Freezing ", nfreeze, " virtual orbitals")
+  println()
+  setdiff!(EC.space['v'], freeze_orbs)
+  setdiff!(EC.space['V'], freeze_orbs)
+  return nfreeze
+end
+
+"""
+    save_space(EC::ECInfo)
+
+  Save the current subspaces of space.
+"""
+function save_space(EC::ECInfo)
+  return deepcopy(EC.space)
+end
+
+"""
+    restore_space!(EC::ECInfo, space)
+
+  Restore the space.
+"""
+function restore_space!(EC::ECInfo, space)
+  EC.space = deepcopy(space)
+end
+
+""" 
+    set_options!(opt; kwargs...)
+
+  Set options for option `opt` using keyword arguments.
+"""
+function set_options!(opt; kwargs...)
+  for (key,value) in kwargs
+    if hasproperty(opt, key)
+      setproperty!(opt, key, value)
+    else
+      error("invalid option name: $key")
+    end
+  end
+  return opt
+end
+
+""" 
+    set_options!(opt, allopts)
+
+  Set options for option `opt` from `allopts`.
+"""
+function set_options!(opt, allopts)
+  if typeof(allopts) == typeof(opt)
+    opt .= allopts 
+  else
+    error("Argument has to be of type $(typeof(opt))")
+  end
+  return opt
+end
+
+"""
+    file_exists(EC::ECInfo, name::String)
+
+  Check if file `name` exists in ECInfo.
+"""
+function file_exists(EC::ECInfo, name::String)
+  return haskey(EC.files, name)
+end
+
+"""
+    add_file!(EC::ECInfo, name::String, descr::String; overwrite=false)
+
+  Add file `name` to ECInfo with (space-separated) descriptions `descr`.
+  Possible description: `tmp` (temporary).
+"""
+function add_file!(EC::ECInfo, name::String, descr::String; overwrite=false)
+  if !file_exists(EC, name) || overwrite
+    EC.files[name] = descr
+  else
+    error("File $name already exists in ECInfo. Use overwrite=true to overwrite.")
+  end
+end
+
+"""
+    copy_file!(EC::ECInfo, from::AbstractString, to::AbstractString; overwrite=false)
+
+  Copy file `from` to `to`.
+"""
+function copy_file!(EC::ECInfo, from::AbstractString, to::AbstractString; overwrite=false)
+  if !file_exists(EC, from)
+    error("File $from is not registered in ECInfo.")
+  end
+  if !file_exists(EC, to) || overwrite
+    EC.files[to] = EC.files[from]
+    cp(joinpath(EC.scr, from*EC.ext), joinpath(EC.scr, to*EC.ext), force=true)
+  else
+    error("File $to already exists in ECInfo. Use overwrite=true to overwrite.")
+  end
+end
+
+"""
+    delete_file!(EC::ECInfo, name::AbstractString)
+
+  Delete file `name` from ECInfo.
+"""
+function delete_file!(EC::ECInfo, name::AbstractString)
+  if !file_exists(EC, name)
+    error("File $name is not registered in ECInfo.")
+  end
+  rm(joinpath(EC.scr, name*EC.ext), force=true)
+  delete!(EC.files, name)
+end
+
+"""
+    delete_files!(EC::ECInfo, which::AbstractString)
+
+  Delete files in ECInfo which match description in `which`.
+
+  `which` can be a space-separated string of descriptions (then all descriptions have to match)
+  Examples: 
+  - `delete_files!(EC, "tmp")` deletes all temporary files.
+  - `delete_files!(EC, "tmp orbs")` deletes all temporary files with additional description "orbs"
+"""
+function delete_files!(EC::ECInfo, which::AbstractString)
+  for (name,descr) in EC.files
+    delete = all([w in split(descr) for w in split(which)])
+    if delete
+      rm(joinpath(EC.scr, name*EC.ext), force=true)
+      delete!(EC.files, name)
+    end
+  end
+end
+
+"""
+    delete_files!(EC::ECInfo, which::AbstractArray{String})
+
+  Delete files in ECInfo which match any description in array `which`.
+
+  Examples: 
+  - `delete_files!(EC, ["tmp","orbs"])` deletes all temporary files and all files with description "orbs".
+  - `delete_files!(EC, ["tmp orbs","tmp2"])` deletes all temporary files with description "orbs" and all files with description "tmp2".
+"""
+function delete_files!(EC::ECInfo, which::AbstractArray{String})
+  for w in which
+    delete_files!(EC, w)
+  end
+end
+
+"""
+    delete_temporary_files!(EC::ECInfo)
+
+  Delete all temporary files in ECInfo.  
+"""
+function delete_temporary_files!(EC::ECInfo)
+  delete_files!(EC, "tmp")
+end
+
+"""
+    isalphaspin(sp1::Char,sp2::Char)
+
+  Try to guess spin of an electron: lowcase α, uppercase β, non-letters skipped.
+  Return true for α spin.  Throws an error if cannot decide.
+"""
+function isalphaspin(sp1::Char, sp2::Char)
+  if isletter(sp1)
+    return islowercase(sp1)
+  elseif isletter(sp2)
+    return islowercase(sp2)
+  else
+    error("Cannot guess spincase for $sp1 $sp2 . Specify the spincase explicitly!")
+  end
+end
+
+"""
+    space4spin(sp::Char, alpha::Bool)
+    
+  Return the space character for a given spin.
+  `sp` on input has to be lowercase.
+"""
+function space4spin(sp::Char, alpha::Bool)
+  if alpha
+    return sp
+  else
+    return uppercase(sp)
+  end
+end
+
+"""
+    parse_orbstring(orbs::String; orbsym=Vector{Int})
+
+  Parse a string specifying some list of orbitals, e.g., 
+  `-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`
+  or use ':' and ';' instead of '-' and '+', respectively.
+"""
+function parse_orbstring(orbs::String; orbsym=Vector{Int}())
   # make it in julia syntax
   orbs1 = replace(orbs,"-"=>":")
   orbs1 = replace(orbs1,"+"=>";")
   orbs1 = replace(orbs1," "=>"")
-  # println(orbs1)
-  occursin(r"^[0-9:;]+$",orbs1) || error("Use only `0123456789:;+-` characters in the orbstring: $orbs")
+  if maximum(orbsym) > 1 && occursin(".", orbs1)
+    @assert(issorted(orbsym),"Orbital symmetries are not sorted. Specify occa and occb without symmetry.")
+    symoffset = zeros(Int, maximum(orbsym))
+    symlist = zeros(Int, maximum(orbsym))
+    for sym in eachindex(symlist)
+      symlist[sym] = count(isequal(sym), orbsym)
+    end
+    for iter in eachindex(symoffset)
+      if iter == 1
+        continue
+      end
+      symoffset[iter] = sum(symlist[1:iter-1])
+    end
+    symlist = nothing
+  elseif prod(orbsym) == 1 && occursin(".",orbs1)
+    error("FCIDUMP without sym but orbital occupations with sym.")
+  else
+    symoffset = zeros(Int,1)
+  end
+  occursin(r"^[0-9:;.]+$",orbs1) || error("Use only `0123456789:;+-.` characters in the orbstring: $orbs")
   if first(orbs1) == ':'
     orbs1 = "1"*orbs1
   end
   orblist=Vector{Int}()
-  for range in filter(!isempty,split(orbs1,';'))
-    firstlast = filter(!isempty,split(range,':'))
+  for range in filter(!isempty, split(orbs1,';'))
+    if first(range) == ':'
+      sym = filter(!isempty, split(range[2:end],'.'))[2]
+      range = "1."*sym*range
+    end
+    firstlast = filter(!isempty, split(range,':'))
     if length(firstlast) == 1
       # add the orbital
-      orblist=push!(orblist,parse(Int,firstlast[1]))
+      orblist=push!(orblist, symorb2orb(firstlast[1],symoffset))
     else
       length(firstlast) == 2 || error("Someting wrong in range $range in orbstring $orbs")
-      firstorb = parse(Int,firstlast[1])
-      lastorb = parse(Int,firstlast[2])
+      firstorb = symorb2orb(firstlast[1],symoffset)
+      lastorb = symorb2orb(firstlast[2],symoffset)
       # add the range
       orblist=vcat(orblist,[firstorb:lastorb]...)
     end
@@ -67,17 +525,39 @@ function parse_orbstring(orbs::String)
 end
 
 """
-use a +/- string to specify the occupation. If occbs=="-", the occupation from occas is used (closed-shell).
-if both are "-", the occupation is deduced from nelec.
+    symorb2orb(symorb::SubString, symoffset::Vector{Int})
+
+  Convert a symorb (like 1.3 [orb.sym]) to an orbital number.
+  If no sym given, just return the orbital number converted to Int.
+"""
+function symorb2orb(symorb::SubString, symoffset::Vector{Int})
+  if occursin(".",symorb)
+    orb, sym = filter(!isempty, split(symorb,'.'))
+    @assert(parse(Int,sym) <= length(symoffset),"Symmetry label $sym larger than maximum of orbsym vector.")
+    orb = parse(Int,orb)
+    orb += symoffset[parse(Int,sym)]
+    return orb
+  else
+    return parse(Int,symorb)
+  end
+end
+
+"""
+    get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym=Vector{Int})
+
+  Use a +/- string to specify the occupation. If `occbs`=="-", the occupation from `occas` is used (closed-shell).
+  If both are "-", the occupation is deduced from `nelec` and `ms2`.
+  The optional argument `orbsym` is a vector with length norb of orbital symmetries (1 to 8) for each orbital.
 """
-function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec, ms2=0)
+function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym=Vector{Int}())
+  @assert(isodd(ms2) == isodd(nelec), "Inconsistency in ms2 (2*S) and number of electrons.")
   if occas != "-"
-    occa = parse_orbstring(occas)
+    occa = parse_orbstring(occas; orbsym)
     if occbs == "-"
       # copy occa to occb
       occb = deepcopy(occa)
     else
-      occb = parse_orbstring(occbs)
+      occb = parse_orbstring(occbs; orbsym)
     end
     if length(occa)+length(occb) != nelec && !EC.ignore_error
       error("Inconsistency in OCCA ($occas) and OCCB ($occbs) definitions and the number of electrons ($nelec). Use ignore_error (-f) to ignore.")
@@ -98,4 +578,5 @@ function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec, ms2=
 end
 
 
+
 end #module
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 564763c..186bb7b 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -1,74 +1,275 @@
-""" Specify ecmethods """
+""" Specify methods available for electron-correlation calculations"""
 module ECMethods
+using DocStringExtensions
+using ..ElemCo.Utils
+
+export ECMethod, method_name, max_full_exc
+export has_prefix, set_prefix!, is_unrestricted, set_unrestricted!
+export has_suffix, set_suffix!
 
-export ECMethod, ExcType, NoExc, FullExc, PertExc
 
 const ExcLevels = "SDTQP"
 
-@enum ExcType NoExc FullExc PertExc
+const Prefix4Methods = ["EOM-","2D-","FRS-","FRT-","Λ","U","R"]
+const Suffix4Methods = []
+
 """
+    ECMethod
+
 Description of the electron-correlation method
+
+$(FIELDS)
 """
-struct ECMethod
-  unrestricted::Bool
-  """theory level: MP, CC, DC"""
+mutable struct ECMethod
+  """theory level: `"MP"`, `"CC"`, `"DC"`."""
   theory::String
-  """ excitation level for each class (exclevel[1] for singles etc.)"""
-  exclevel::Array{ExcType}
+  """prefix of the methods, e.g., `"EOM"`, `"U"`, `"R"`, `"2D"`, `"FRS"`, `"FRT"`."""
+  prefix::Vector{String}
+  """suffix of the methods."""
+  suffix::Vector{String}
+  """ excitation level for each class (`exclevel[1]` for singles etc.).
+      Possible values: `:none`, `:full`, `:pert`, `:pertiter`. """
+  exclevel::Array{Symbol,1}
+  """ perturbation theory level (relevant for MP methods)."""
+  pertlevel::Int
+  """
+      ECMethod(mname::AbstractString)" 
 
+    Parse method name `mname` and return `ECMethod` object.
+  """
   function ECMethod(mname::AbstractString)
     if isempty(mname)
       error("Empty method name!")
     end
-    unrestricted = false
+    Mname = uppercase(mname)
     theory = ""
-    exclevel = [NoExc for i in 1:length(ExcLevels)]
+    exclevel = [:none for i in 1:length(ExcLevels)]
+    pertlevel = 0
     ipos = 1
-    if uppercase(mname[ipos:ipos+2]) == "EOM"
+    # check for prefix
+    prefix, ipos = check_specs(Mname, ipos, Prefix4Methods)
+    if "EOM" ∈ prefix
       error("EOM methods not implemented!")
-      ipos += 3
-      if mname[ipos] == '-'
-        ipos += 1
-      end
     end
-    if uppercase(mname[ipos]) == 'U'
-      unrestricted = true
-      ipos += 1
-    end
-    if uppercase(mname[ipos:ipos+1]) == "CC"
-      theory = "CC"
-      ipos += 2
-    elseif uppercase(mname[ipos:ipos+1]) == "DC"
-      theory = "DC"
+    # if pure PT: all excitation levels are perturbative, otherwise only the highest
+    pure_PT = false
+    if substr(Mname, ipos, 2) == "CC"
+      theory *= "CC"
       ipos += 2
-    elseif uppercase(mname[ipos:ipos+1]) == "MP"
+    elseif substr(Mname, ipos, 2) == "DC"
+      if substr(Mname, ipos, 5) == "DC-CC"
+        theory *= "DC-CC"
+        ipos += 5
+      else
+        theory *= "DC"
+        ipos += 2
+      end
+    elseif substr(Mname, ipos, 2) == "MP"
       theory = "MP"
       ipos += 2
+      pure_PT = true
     else
-      error("Theory not recognized in "*mname*": "*uppercase(mname[ipos:ipos+1]))
+      error("Theory not recognized in "*mname*": "*substr(Mname,ipos,2))
     end
     # loop over remaining letters to get excitation levels
     # currently case-insensitive, can change later...
-    for char in uppercase(mname[ipos:end])
-      if char == '2'
-        if exclevel[1] == NoExc
-          exclevel[1] = PertExc
+    next_level = :full
+    for char in substr(Mname, ipos)
+      if isnumeric(char)
+        # perturbation theory
+        level = parse(Int,char)
+        if pure_PT
+          pertlevel = level
+          # 2n+1 rule for perturbation theory
+          level_exc = level ÷ 2 + 1
+          lower_level = :pert
+          exclevel[level_exc] = :pert
+        else
+          # for CCn methods n = excitation level
+          level_exc = level
+          lower_level = :full
+          exclevel[level_exc] = :pertiter
+        end
+        for i in 1:level_exc-1
+          if exclevel[i] == :none
+            exclevel[i] = lower_level
+          end
         end
-        exclevel[2] = PertExc
-      else 
-        #TODO:add parenthesis etc...
-        iexc = findfirst(char,ExcLevels)
-        if isnothing(iexc)
-          error("Excitation level not recognized")
+      else  
+        if char == '('
+          next_level = :pert
+        elseif char == ')'
+          next_level = :full
+        else
+          iexc = findfirst(char,ExcLevels)
+          if isnothing(iexc)
+            break
+            # error("Excitation level $char not recognized")
+          end
+          exclevel[iexc] = next_level
+        end
+      end
+      ipos += 1
+    end
+    suffix, ipos = check_specs(Mname, ipos, Suffix4Methods)
+    if ipos <= length(Mname)
+      error("Method name not recognized: $mname . Remaining: "*substr(mname,ipos))
+    end
+    new(theory,prefix,suffix,exclevel,pertlevel)
+  end
+end
+
+"""
+    check_specs(mname::AbstractString, pos, specs::Vector)
+
+  Check if starting from position `pos`, `mname` contains any of `specs`
+  and return a list of the matching ones (without dashes for multiple-letter specs!) 
+  and the final position after specs.
+"""
+function check_specs(mname::AbstractString, pos, specs::Vector)
+  matches = []
+  for spec in specs
+    if length(mname)-pos+1 >= length(spec)
+      if substr(mname, pos, length(spec)) == spec
+        if length(spec) > 2 && last(spec) == '-'
+          push!(matches, substr(spec,1,length(spec)-1))
+        elseif length(spec) > 2 && first(spec) == '-'
+          push!(matches, substr(spec,2))
+        else
+          push!(matches, spec)
         end
-        exclevel[iexc] = FullExc
+        pos += length(spec)
       end
     end
-    new(unrestricted,theory,exclevel)
   end
+  return matches, pos
 end
 
+"""
+    has_prefix(method::ECMethod, spec::AbstractString)
+
+  Return `true` if `method` has prefix `spec`, e.g., `"EOM"`.
+"""
+function has_prefix(method::ECMethod, spec::AbstractString)
+  return spec ∈ method.prefix
+end
 
+"""
+    set_prefix!(method::ECMethod, spec::AbstractString)
 
+  Set `method` to have prefix `spec`, e.g., `"EOM"`.
+"""
+function set_prefix!(method::ECMethod, spec::AbstractString)
+  if !has_prefix(method, spec)
+    push!(method.prefix, spec)
+  end
+end
+
+"""
+    has_suffix(method::ECMethod, spec::AbstractString)
+
+  Return `true` if `method` has suffix `spec`, e.g., `"F12"`.
+"""
+function has_suffix(method::ECMethod, spec::AbstractString)
+  return spec ∈ method.suffix
+end
+
+"""
+    set_suffix!(method::ECMethod, spec::AbstractString)
+
+  Set `method` to have suffix `spec`, e.g., `"F12"`.
+"""
+function set_suffix!(method::ECMethod, spec::AbstractString)
+  if !has_suffix(method, spec)
+    push!(method.suffix, spec)
+  end
+end
+
+"""
+    is_unrestricted(method::ECMethod)
+
+  Return `true` if `method` is unrestricted.
+"""
+function is_unrestricted(method::ECMethod)
+  return has_prefix(method, "U")
+end
+
+"""
+    set_unrestricted!(method::ECMethod)
+
+  Set `method` to unrestricted.
+"""
+function set_unrestricted!(method::ECMethod)
+  set_prefix!(method, "U")
+end
+
+"""
+    show(io::IO, method::ECMethod)
+
+  Print `method` to `io`.
+"""
+function Base.show(io::IO, method::ECMethod)
+  print(io, method_name(method))
+end
+
+"""
+    method_name(method::ECMethod, main::Bool = true)
+
+  Return string representation of `method`.
+  If `main` is true, return only the main part of the name, i.e., without
+  perturbative corrections.
+"""
+function method_name(method::ECMethod, main::Bool = true)
+  name = ""
+  for spec in method.prefix
+    name *= spec
+    if length(spec) > 1
+      name *= "-"
+    end
+  end
+  name *= method.theory
+  if method.theory == "MP"
+    name *= string(method.pertlevel)
+  else
+    level_str = ""
+    for (i,ex) in enumerate(ExcLevels)
+      if method.exclevel[i] == :pert
+        if !main
+          level_str *= "($ex)"
+        end
+      elseif method.exclevel[i] == :full
+        level_str *= ex
+      elseif method.exclevel[i] == :none
+        continue
+      elseif method.exclevel[i] == :pertiter
+        level_str = string(i)
+      else
+        error("Excitation level not recognized!")
+      end
+    end
+    name *= level_str
+  end
+  for spec in method.suffix
+    if length(spec) > 1
+      name *= "-"
+    end
+    name *= spec
+  end
+  return name
+end
+
+"""
+    max_full_exc(method::ECMethod)
+
+  Return the highest full excitation level of the `method`.
+"""
+function max_full_exc(method::ECMethod)
+  for (i,ex) in enumerate(reverse(method.exclevel))
+    if ex == :full
+      return length(method.exclevel)-i+1
+    end
+  end
+  return 0
+end
 
 end #module
\ No newline at end of file
diff --git a/src/elements.jl b/src/elements.jl
index 4d216ba..12c8826 100644
--- a/src/elements.jl
+++ b/src/elements.jl
@@ -124,6 +124,11 @@ const ELEMENTS = Dict(
   "OG" =>[118, 294.0   , "Oganesson"  , "[RN]5f^14 6d^10 7s^2 7p^6", "[RN]5f^14 6d^10", "[XE]"]
   )
 
+"""
+    nuclear_charge_of_center(elem::AbstractString)
+
+  Return the nuclear charge of the element.
+"""
 function nuclear_charge_of_center(elem::AbstractString)
   return get(ELEMENTS, uppercase(elem), [0])[1]
 end
@@ -132,19 +137,34 @@ const SUBSHELLS_NAMES = "spdfghi"
 
 const SUBSHELL2L = Dict('s'=>0,'p'=>1,'d'=>2,'f'=>3,'g'=>4,'h'=>5,'i'=>6)
 
-"""return the number of orbitals in the shell"""
+"""
+    n_orbitals_in_subshell(shell::Char)
+
+  Return the number of orbitals in the subshell.
+"""
 n_orbitals_in_subshell(shell::Char) = 2*SUBSHELL2L[shell]+1
 n_orbitals_in_subshell(lnum::Int) = 2*lnum+1
 
-""" occupation of the subshell with quantum numbers n and l"""
+""" 
+  Occupation of the subshell with quantum numbers ``n`` and ``l``.
+
+$(TYPEDFIELDS)
+"""
 struct SubShell
+  """ ``n``-quantum number of the subshell. """
   n::Int
+  """ ``l``-quantum number of the subshell. """
   l::Int
+  """ Number of electrons in the subshell. """
   nel::Int
 end
 
-""" parse the electron configuration string and return the number of electrons in each subshell
-    e.g. "[He] 2s^2 2p^6 3s^2 3p^6" -> [SubShell(1,0,2), SubShell(2,0,2), SubShell(2,1,6), SubShell(3,0,2), SubShell(3,1,6)] """
+""" 
+    parse_electron_configuration(e::AbstractString)
+
+  Parse the electron configuration string and return the number of electrons in each subshell.
+  e.g. "[He] 2s^2 2p^6 3s^2 3p^6" -> [SubShell(1,0,2), SubShell(2,0,2), SubShell(2,1,6), SubShell(3,0,2), SubShell(3,1,6)] 
+"""
 function parse_electron_configuration(e::AbstractString)
   subshells = SubShell[]
   if e == ""
@@ -165,9 +185,37 @@ function parse_electron_configuration(e::AbstractString)
   return subshells
 end
 
-""" distribute electrons among first atomic orbitals in nsh4l[1]s nsh4l[2]p nsh4l[3]d nsh4l[4]f... order
-    considering the Hund's rule and electron configuration of the atom.
-    Average occupations to account for the spin degeneracy and hybridization."""
+""" 
+    ncoreorbs(elem::AbstractString, coretype::Symbol=:large)
+
+  Guess the number of core orbitals in the element.
+
+  coretype:
+  - `:large` - large core (w/o semi-core)
+  - `:small` - small core (w/ semi-core)
+  - `:none` - no core
+"""
+function ncoreorbs(elem::AbstractString, coretype::Symbol=:large)
+  if coretype == :large
+    ic = 5
+  elseif coretype == :small
+    ic = 6
+  elseif coretype == :none
+    return 0
+  else
+    error("unknown coretype $coretype")
+  end
+  subshells = parse_electron_configuration(ELEMENTS[elem][ic])
+  return sum([n_orbitals_in_subshell(sh.l) for sh in subshells])
+end
+
+""" 
+    electron_distribution(elem::AbstractString, nsh4l::Vector{Int})
+
+  Distribute electrons among first atomic orbitals in nsh4l[1]s nsh4l[2]p nsh4l[3]d nsh4l[4]f... order
+  considering the Hund's rule and electron configuration of the atom.
+  Average occupations to account for the spin degeneracy and hybridization.
+"""
 function electron_distribution(elem::AbstractString, nsh4l::Vector{Int})
   eldist = Float64[]
   n = nuclear_charge_of_center(elem)
diff --git a/src/fock.jl b/src/fock.jl
deleted file mode 100644
index fdbd005..0000000
--- a/src/fock.jl
+++ /dev/null
@@ -1,53 +0,0 @@
-""" Fock builders (using FciDump integrals) """
-module Focks
-try
-  using MKL
-catch
-  #println("MKL package not found, using OpenBLAS.")
-end
-using LinearAlgebra
-#BLAS.set_num_threads(1)
-using TensorOperations
-using ..ECInfos
-using ..TensorTools
-using ..FciDump
-
-export gen_fock
-
-""" calc closed-shell fock matrix """
-function gen_fock(EC::ECInfo)
-  @tensoropt fock[p,q] := integ1(EC.fd,SCα)[p,q] + 2.0*ints2(EC,":o:o",SCα)[p,i,q,i] - ints2(EC,":oo:",SCα)[p,i,i,q]
-  ϵ = diag(fock)
-  ϵo = ϵ[EC.space['o']]
-  ϵv = ϵ[EC.space['v']]
-  println("Occupied orbital energies: ",ϵo)
-  return fock, ϵo, ϵv
-end
-
-""" calc uhf fock matrix """
-function gen_fock(EC::ECInfo, spincase::SpinCase)
-  @tensoropt fock[p,q] := integ1(EC.fd,spincase)[p,q] 
-  if spincase == SCα
-    @tensoropt fock[p,q] += ints2(EC,":O:O",SCαβ)[p,i,q,i]
-    spo='o'
-    spv='v'
-    spin = "α"
-  else
-    @tensoropt fock[p,q] += ints2(EC,"o:o:",SCαβ)[i,p,i,q]
-    spo='O'
-    spv='V'
-    spin = "β"
-  end
-  @tensoropt begin
-    fock[p,q] += ints2(EC,":"*spo*":"*spo,spincase)[p,i,q,i]
-    fock[p,q] -= ints2(EC,":"*spo*spo*":",spincase)[p,i,i,q]
-  end
-  ϵ = diag(fock)
-  ϵo = ϵ[EC.space[spo]]
-  ϵv = ϵ[EC.space[spv]]
-  println("Occupied $spin orbital energies: ",ϵo)
-  return fock, ϵo, ϵv
-end
-
-
-end #module
diff --git a/src/fockfactory.jl b/src/fockfactory.jl
new file mode 100644
index 0000000..2177f6d
--- /dev/null
+++ b/src/fockfactory.jl
@@ -0,0 +1,333 @@
+""" Fock builders (using FciDump or DF integrals) """
+module FockFactory
+try
+  using MKL
+catch
+  #println("MKL package not found, using OpenBLAS.")
+end
+using LinearAlgebra
+#BLAS.set_num_threads(1)
+using TensorOperations
+using ..ElemCo.ECInfos
+using ..ElemCo.TensorTools
+using ..ElemCo.FciDump
+using ..ElemCo.ECInts
+using ..ElemCo.OrbTools
+
+export gen_fock, gen_ufock, gen_dffock
+export gen_density_matrix, gen_frac_density_matrix
+
+""" 
+    gen_fock(EC::ECInfo)
+
+  Calculate closed-shell fock matrix from FCIDump integrals. 
+"""
+function gen_fock(EC::ECInfo)
+  @tensoropt fock[p,q] := integ1(EC.fd,:α)[p,q] + 2.0*ints2(EC,":o:o",:α)[p,i,q,i] - ints2(EC,":oo:",:α)[p,i,i,q]
+  return fock
+end
+
+""" 
+    gen_fock(EC::ECInfo, spincase::Symbol)
+
+  Calculate UHF fock matrix from FCIDump integrals for `spincase`∈{`:α`,`:β`}. 
+"""
+function gen_fock(EC::ECInfo, spincase::Symbol)
+  @tensoropt fock[p,q] := integ1(EC.fd,spincase)[p,q] 
+  if spincase == :α
+    if n_occb_orbs(EC) > 0 
+      @tensoropt fock[p,q] += ints2(EC,":O:O",:αβ)[p,i,q,i]
+    end
+    spo='o'
+    spv='v'
+    nocc = n_occ_orbs(EC)
+  else
+    if n_occ_orbs(EC) > 0 
+      @tensoropt fock[p,q] += ints2(EC,"o:o:",:αβ)[i,p,i,q]
+    end
+    spo='O'
+    spv='V'
+    nocc = n_occb_orbs(EC)
+  end
+  if nocc > 0
+    @tensoropt begin
+      fock[p,q] += ints2(EC,":"*spo*":"*spo,spincase)[p,i,q,i]
+      fock[p,q] -= ints2(EC,":"*spo*spo*":",spincase)[p,i,i,q]
+    end
+  end
+  return fock
+end
+
+""" 
+    gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)
+
+  Generate ``D_{μν}=C^l_{μi} C^r_{νi}`` with ``i`` defined by `occvec`.
+  Only real part of ``D_{μν}`` is kept.
+""" 
+function gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)
+  CMOlo = CMOl[:,occvec]
+  CMOro = CMOr[:,occvec]
+  @tensoropt den[r,s] := CMOlo[r,i]*CMOro[s,i]
+  denr = real.(den)
+  if sum(abs2,den) - sum(abs2,denr) > EC.options.scf.imagtol
+    println("Large imaginary part in density matrix neglected!")
+    println("Difference between squared norms:",sum(abs2,den)-sum(abs2,denr))
+  end
+  return denr
+end
+
+""" 
+    gen_frac_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occupation)
+
+  Generate ``D_{μν}=C^l_{μi} C^r_{νi} n_i`` with ``n_i`` provided in `occupation`.
+  Only real part of ``D_{μν}`` is kept.
+""" 
+function gen_frac_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occupation)
+  @assert length(occupation) == size(CMOr,2) "Wrong occupation vector length!"
+  CMOrn = CMOr .* occupation'
+  @tensoropt den[r,s] := CMOl[r,i]*CMOrn[s,i]
+  denr = real.(den)
+  if sum(abs2,den) - sum(abs2,denr) > EC.options.scf.imagtol
+    println("Large imaginary part in density matrix neglected!")
+    println("Difference between squared norms:",sum(abs2,den)-sum(abs2,denr))
+  end
+  return denr
+end
+
+""" 
+    gen_fock(EC::ECInfo, den::AbstractArray)
+
+  Calculate closed-shell fock matrix from FCIDump integrals and density matrix `den`. 
+"""
+function gen_fock(EC::ECInfo, den::AbstractArray)
+  @tensoropt begin 
+    fock[p,q] := integ1(EC.fd,:α)[p,q] 
+    fock[p,q] += ints2(EC,"::::",:α)[p,r,q,s] * den[r,s]
+    fock[p,q] -= 0.5*ints2(EC,"::::",:α)[p,r,s,q] * den[r,s]
+  end
+  return fock
+end
+
+""" 
+    gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
+
+  Calculate closed-shell fock matrix from FCIDump integrals and orbitals `CMOl`, `CMOr`. 
+"""
+function gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
+  @assert EC.space['o'] == EC.space['O'] # closed-shell
+  occ2 = EC.space['o']
+  den = gen_density_matrix(EC, CMOl, CMOr, occ2)
+  @tensoropt begin 
+    fock[p,q] := integ1(EC.fd,:α)[p,q] 
+    fock[p,q] += 2.0*ints2(EC,"::::",:α)[p,r,q,s] * den[r,s]
+    fock[p,q] -= ints2(EC,"::::",:α)[p,r,s,q] * den[r,s]
+  end
+  return fock
+end
+
+""" 
+    gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractArray, CMOr::AbstractArray)
+
+  Calculate UHF fock matrix from FCIDump integrals for `spincase`∈{`:α`,`:β`} and orbitals `CMOl`, `CMOr` and
+  orbitals for the opposite-spin `CMOlOS` and `CMOrOS`. 
+"""
+function gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractArray, CMOr::AbstractArray,
+                  CMOlOS::AbstractArray, CMOrOS::AbstractArray)
+  if spincase == :α
+    denOS = gen_density_matrix(EC, CMOlOS, CMOrOS, EC.space['O'])
+    @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[p,r,q,s]*denOS[r,s]
+    spo = 'o'
+  else
+    denOS = gen_density_matrix(EC, CMOlOS, CMOrOS, EC.space['o'])
+    @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[r,p,s,q]*denOS[r,s]
+    spo = 'O'
+  end
+  den =  gen_density_matrix(EC, CMOl, CMOr, EC.space[spo])
+  ints = ints2(EC,"::::",spincase)
+  @tensoropt fock[p,q] += ints[p,r,q,s] * den[r,s] 
+  @tensoropt fock[p,q] -= ints[p,r,s,q] * den[r,s]
+  @tensoropt fock[p,q] += integ1(EC.fd,spincase)[p,q] 
+  return fock
+end
+
+""" 
+    gen_fock(EC::ECInfo, spincase::Symbol, den::AbstractArray, denOS::AbstractArray)
+
+  Calculate UHF fock matrix from FCIDump integrals and density matrices `den` (for `spincase`) 
+  and `denOS` (opposite spin to `spincase`). 
+"""
+function gen_fock(EC::ECInfo, spincase::Symbol, 
+                  den::AbstractArray, denOS::AbstractArray)
+  if spincase == :α
+    @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[p,r,q,s]*denOS[r,s]
+  else
+    @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[r,p,s,q]*denOS[r,s]
+  end
+  ints = ints2(EC,"::::",spincase)
+  @tensoropt fock[p,q] += ints[p,r,q,s] * den[r,s] 
+  @tensoropt fock[p,q] -= ints[p,r,s,q] * den[r,s]
+  @tensoropt fock[p,q] += integ1(EC.fd,spincase)[p,q] 
+  return fock
+end
+
+""" 
+    gen_ufock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
+
+  Calculate UHF fock matrix from FCIDump integrals and orbitals `cMOl`, `cMOr`
+  with `cMOl[1]` and `cMOr[1]` - α-MO transformation coefficients and 
+  `cMOl[2]` and `cMOr[2]` - β-MO transformation coefficients. 
+"""
+function gen_ufock(EC::ECInfo, cMOl::AbstractArray, cMOr::AbstractArray)
+  return [gen_fock(EC, :α, cMOl[1], cMOr[1], cMOl[2], cMOr[2]), gen_fock(EC, :β, cMOl[2], cMOr[2], cMOl[1], cMOr[1])]
+end
+
+"""
+    gen_ufock(EC::ECInfo, den::AbstractArray)
+
+  Calculate UHF fock matrix from FCIDump integrals and density matrix `den`. 
+"""
+function gen_ufock(EC::ECInfo, den::AbstractArray)
+  return [gen_fock(EC, :α, den[1], den[2]), gen_fock(EC, :β, den[2], den[1])]
+end
+
+
+"""
+    gen_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+
+  Compute DF-HF Fock matrix (integral direct) in AO basis.
+
+  If cMO is unrestricted, α and β Fock matrices will be returned.
+"""
+function gen_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+  if is_unrestricted_MO(cMO)
+    return gen_unrestricted_dffock(EC, cMO, bao, bfit)
+  else
+    return gen_closed_shell_dffock(EC, cMO, bao, bfit)
+  end
+end
+
+"""
+    gen_dffock(EC::ECInfo, cMO::AbstractArray)
+
+  Compute DF-HF Fock matrix in AO basis
+  (using precalculated Cholesky-decomposed integrals).
+
+  If cMO is unrestricted, α and β Fock matrices will be returned.
+"""
+function gen_dffock(EC::ECInfo, cMO::AbstractArray)
+  if is_unrestricted_MO(cMO)
+    return gen_unrestricted_dffock(EC, cMO)
+  else
+    return gen_closed_shell_dffock(EC, cMO)
+  end
+end
+
+""" 
+    gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+
+  Compute closed-shell DF-HF Fock matrix (integral direct) in AO basis.
+"""
+function gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+  @assert !is_unrestricted_MO(cMO) "Restricted orbitals only!"
+  μνP = ERI_2e3c(bao,bfit)
+  PL = load(EC,"C_PL")
+  hsmall = load(EC,"h_AA")
+  # println(size(Ppq))
+  @assert EC.space['o'] == EC.space['O'] "Closed-shell only!"
+  occ2 = EC.space['o']
+  CMO2 = cMO[:,occ2]
+  @tensoropt begin 
+    μjP[p,j,P] := μνP[p,q,P] * CMO2[q,j]
+    cμjL[p,j,L] := μjP[p,j,P] * PL[P,L]
+    cL[L] := cμjL[p,j,L] * CMO2[p,j]
+    fock[p,q] := hsmall[p,q] - cμjL[p,j,L]*cμjL[q,j,L]
+    cP[P] := cL[L] * PL[P,L]
+    fock[p,q] += 2.0*cP[P]*μνP[p,q,P]
+  end
+  return fock
+end
+
+""" 
+    gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+
+  Compute unrestricted DF-HF Fock matrices [Fα, Fβ] in AO basis (integral direct).
+"""
+function gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+  @assert is_unrestricted_MO(cMO) "Unrestricted orbitals only!"
+  μνP = ERI_2e3c(bao,bfit)
+  PL = load(EC,"C_PL")
+  hsmall = load(EC,"h_AA")
+  # println(size(Ppq))
+  occa = EC.space['o']
+  occb = EC.space['O']
+  CMOo = [cMO[1][:,occa], cMO[2][:,occb]]
+  fock = Any[zeros(size(hsmall)), zeros(size(hsmall))]
+  cL = zeros(size(PL,2))
+  for isp = 1:2 # loop over [α, β]
+    @tensoropt begin 
+      μjP[p,j,P] := μνP[p,q,P] * CMOo[isp][q,j]
+      cμjL[p,j,L] := μjP[p,j,P] * PL[P,L]
+      cL[L] += cμjL[p,j,L] * CMOo[isp][p,j]
+      fock[isp][p,q] := hsmall[p,q] - cμjL[p,j,L]*cμjL[q,j,L]
+    end
+  end
+  @tensoropt begin
+    cP[P] := cL[L] * PL[P,L]
+    coulfock[p,q] := cP[P] * μνP[p,q,P]
+  end
+  fock[1] += coulfock
+  fock[2] += coulfock
+  return fock
+end
+
+"""
+    gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray)
+
+  Compute closed-shell DF-HF Fock matrix in AO basis
+  (using precalculated Cholesky-decomposed integrals).
+"""
+function gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray)
+  @assert !is_unrestricted_MO(cMO) "Restricted orbitals only!"
+  @assert EC.space['o'] == EC.space['O'] "Closed-shell only!"
+  occ2 = EC.space['o']
+  CMO2 = cMO[:,occ2]
+  μνL = load(EC,"AAL")
+  hsmall = load(EC,"h_AA")
+  @tensoropt begin 
+    μjL[p,j,L] := μνL[p,q,L] * CMO2[q,j]
+    L[L] := μjL[p,j,L] * CMO2[p,j]
+    fock[p,q] := hsmall[p,q] - μjL[p,j,L]*μjL[q,j,L]
+    fock[p,q] += 2.0*L[L]*μνL[p,q,L]
+  end
+  return fock
+end
+
+"""
+    gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray)
+
+  Compute unrestricted DF-HF Fock matrices [Fα, Fβ] in AO basis
+  (using precalculated Cholesky-decomposed integrals).
+"""
+function gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray)
+  @assert is_unrestricted_MO(cMO) "Unrestricted orbitals only!"
+  occa = EC.space['o']
+  occb = EC.space['O']
+  CMOo = [cMO[1][:,occa], cMO[2][:,occb]]
+  hsmall = load(EC,"h_AA")
+  fock = Any[zeros(size(hsmall)), zeros(size(hsmall))]
+  μνL = load(EC,"AAL")
+  L = zeros(size(μνL,3))
+  for isp = 1:2 # loop over [α, β]
+    @tensoropt begin 
+      μjL[p,j,L] := μνL[p,q,L] * CMOo[isp][q,j]
+      fock[isp][p,q] := hsmall[p,q] - μjL[p,j,L]*μjL[q,j,L]
+      L[L] += μjL[p,j,L] * CMOo[isp][p,j]
+    end
+  end
+  @tensoropt coulfock[p,q] := L[L] * μνL[p,q,L]
+  fock[1] += coulfock
+  fock[2] += coulfock
+  return fock
+end
+
+end #module
diff --git a/src/logo.jl b/src/logo.jl
new file mode 100644
index 0000000..de2fc83
--- /dev/null
+++ b/src/logo.jl
@@ -0,0 +1,84 @@
+using Plots
+"""
+  This is a logo generator.
+  A coil in form of a letter m
+"""
+function generate_logo1()
+  println("Generating logo...")
+  t = 0.3:0.25:6π-0.5
+  d=20
+  fx(x) = sin(x)*d/(x+d)
+  fy(x) = cos(x)*d/(x+d)
+  fz(x) = x/(6π)*30/(x+30) - 0.5
+  fms(x) = (3.0 +3*x/(6π))*(3+sin(x+π))/3
+  x = reverse(fx.(t))
+  y = reverse(fy.(t))
+  z = reverse(fz.(t))
+  ms = fms.(t)
+  # plot(x, z, y, aspect_ratio=:equal,camera=(65,20), xlims=(-1, 1), zlims=(-1, 1), ylims=(-0.5, 0.5))
+  scatter(x, z, y, aspect_ratio=:equal,camera=(70,20), xlim=(-1, 1), zlim=(-1, 1), ylim=(-0.5, 0.5), showaxis=false, ticks=false, linewidth=1, legend=false, markerstrokecolor=:steelblue, markersize=ms)
+  png("coil.png")
+end
+
+function generate_logo2()
+  println("Generating logo...")
+  t = 0.3:0.27:6π-0.0
+  d=20
+  fx(x) = sin(x)*d/(x+d)
+  fy(x) = cos(x)*d/(x+d)
+  fz(x) = x/(6π)*30/(x+30) - 0.5
+  fms(x) = (3.0 +3*x/(6π))*(3+sin(x+π))/3
+  x = reverse(fx.(t))
+  y = reverse(fy.(t))
+  z = reverse(fz.(t))
+  ms = fms.(t)
+  # plot(x, z, y, aspect_ratio=:equal,camera=(65,20), xlims=(-1, 1), zlims=(-1, 1), ylims=(-0.5, 0.5))
+  scatter(x, z, y, aspect_ratio=:equal,camera=(73,0), xlim=(-1, 1), zlim=(-1, 1), ylim=(-0.5, 0.5), showaxis=false, ticks=false, linewidth=1, legend=false, markerstrokecolor=:steelblue, markersize=ms)
+  png("coil.png")
+end
+
+function generate_logo3()
+  println("Generating logo...")
+  t = 0.3:0.27:6π-0.0
+  d=20
+  fx(x) = sin(x)*d/(x+d)
+  fy(x) = cos(x)*d/(x+d)
+  fz(x) = x/(6π)*30/(x+30) - 0.5
+  fms(x) = (3.0 +3*x/(6π))*(3+sin(x+π))/3
+  x = reverse(fx.(t))
+  y = reverse(fy.(t))
+  z = reverse(fz.(t))
+  ms = fms.(t)
+  # plot(x, z, y, aspect_ratio=:equal,camera=(65,20), xlims=(-1, 1), zlims=(-1, 1), ylims=(-0.5, 0.5))
+  scatter(x, z, y, aspect_ratio=:equal,camera=(180,0), xlim=(-1, 1), zlim=(-1, 1), ylim=(-0.5, 0.5), showaxis=false, ticks=false, linewidth=1, legend=false, markerstrokecolor=:steelblue, markersize=ms)
+  png("coil.png")
+end
+
+function generate_logo4()
+  println("Generating logo...")
+  last = 6π
+  d=9
+  t = -0.5:0.25:last+1.0
+  fx(x) = sin(x-π/2)*d/(x+d)
+  fy(x) = cos(x-π/2)*d/(x+d)
+  fz(x) = x/(6π)*30/(x+30) - 0.4
+  fms(x) = 1.6(3.0 +3*x/(last))*(3+sin(x+π/2))/3
+  # x = (fx.(t))
+  # y = (fy.(t))
+  # z = (fz.(t))
+  # ms = reverse(fms.(t))
+  x = reverse(fx.(t))
+  y = reverse(fy.(t))
+  z = reverse(fz.(t))
+  ms = (fms.(t))
+  # plot(x, z, y, aspect_ratio=:equal,camera=(65,20), xlims=(-1, 1), zlims=(-1, 1), ylims=(-0.5, 0.5))
+  scatter(x, z, y, aspect_ratio=:equal,camera=(110,0),size=(1200,800), xlim=(-1.0, 1), zlim=(-1.0, 1), ylim=(-0.6, 0.5), showaxis=false, ticks=false, linewidth=1, legend=false, markerstrokecolor=:steelblue, markersize=ms)
+  # gui()
+  # readline()
+  png("coil.png")
+end
+
+# generate_logo1()
+# generate_logo2()
+# generate_logo3()
+generate_logo4()
\ No newline at end of file
diff --git a/src/minbas.jl b/src/minbas.jl
index 7696947..c9f50fc 100644
--- a/src/minbas.jl
+++ b/src/minbas.jl
@@ -44,6 +44,8 @@ const NSHELL4L_MINBAS = Dict(
 )
 
 """ 
+    nshell4l_minbas(nnum, basis::String)
+
   Return the number of shells for each angular momentum in the minimal basis set. 
 """
 function nshell4l_minbas(nnum, basis::String)
diff --git a/src/mnpy.jl b/src/mnpy.jl
index ecd4045..73a28a5 100644
--- a/src/mnpy.jl
+++ b/src/mnpy.jl
@@ -1,15 +1,15 @@
-module MNPY
-
-# a simplified version of NPZ.jl for mmaping npy files
+"""
+A simplified version of NPZ.jl for mmaping npy files
 
+NPY file format is described in
+https://github.com/numpy/numpy/blob/v1.7.0/numpy/lib/format.py
+"""
+module MNPY
 #NPZ.jl is licensed under the MIT License:
 #
 #Copyright (c) 2013: Fazlul Shahriar
 #Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
 
-# NPZ file format is described in
-# https://github.com/numpy/numpy/blob/v1.7.0/numpy/lib/format.py
-
 using Mmap
 import Base.CodeUnits
 
diff --git a/src/msystem.jl b/src/msystem.jl
index 3e5e1c4..abe83b7 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -1,28 +1,33 @@
 """
-info about molecular system (geometry)
-
-macros to specify geometry and basis sets
+Info about molecular system (geometry/basis).
 """
 module MSystem
-export MSys, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution, guess_nelec
+using Printf
+using DocStringExtensions
+using ..ElemCo.ECInts
+using ..ElemCo.Constants
+export MSys, ms_exists, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution
+export guess_nelec, guess_norb, guess_ncore
+export generate_basis
 
 include("elements.jl")
 include("minbas.jl")
 
-const BOHR2ANGSTROM = 0.52917721
-const ANGSTROM2BOHR = 1/BOHR2ANGSTROM
-
 """
-basisset
+Basis set
+
+$(FIELDS)
 """
 struct Basis
-  # e.g., vdz
+  """ e.g., vdz, cc-pvdz, aug-cc-pvdz, cc-pvdz-jkfit. """
   name::String
   # coeffs, exponents..
 end
 
 """ 
-set element specific basis from, e.g., Dict("ao"=>"cc-pVDZ; o=aug-cc-pVDZ","jkfit"=>"cc-pvdz-jkfit")
+    genbasis4element(basis::Dict,elem::AbstractString)
+
+  Set element specific basis from, e.g., Dict("ao"=>"cc-pVDZ; o=aug-cc-pVDZ","jkfit"=>"cc-pvdz-jkfit")
 """
 function genbasis4element(basis::Dict,elem::AbstractString)
   elembasis = Dict{String,Basis}()
@@ -54,51 +59,75 @@ function genbasis4element(basis::Dict,elem::AbstractString)
 end
 
 """
-atomic center
+Atomic center
+
+$(FIELDS)
 """
 mutable struct ACenter
-  """name (as defined in input)"""
+  """name (as defined in input)."""
   name::String
-  """nuclear charge (can be changed...)"""
+  """nuclear charge (can be changed...)."""
   nuccharge::Float64
-  """coordinates in bohr"""
+  """coordinates in bohr."""
   coord::AbstractArray{Float64,1}
-  """various basis sets (ao,mp2fit,jkfit)"""
+  """various basis sets (`"ao"`, `"mp2fit"`, `"jkfit"`)."""
   basis::Dict{String,Basis}
 end
 
 Base.show(io::IO, val::ACenter) = print(io, val.name, " ", val.coord[1], " ", val.coord[2], " ", val.coord[3]) 
   
+""" 
+    element_name(name::AbstractString)
+
+  Return element name without numbers.
+"""
 function element_name(name::AbstractString)
-  return rstrip(name,['0','1','2','3','4','5','6','7','8','9'])
+  return titlecase(rstrip(name,['0','1','2','3','4','5','6','7','8','9']),strict=true)
 end
 
-""" all caps """
+""" 
+    element_NAME(name::AbstractString)
+
+  Return element name in all caps and without numbers.
+"""
 function element_NAME(name::AbstractString)
   return uppercase(element_name(name))
 end
 
-""" transform from angstrom to bohr """
+""" 
+    a2b(vals,skip)
+
+  Transform from angstrom to bohr (if `skip`: no transformation). 
+"""
 function a2b(vals,skip)
   if skip
     return vals
   else
-    return vals*ANGSTROM2BOHR
+    return vals/Constants.BOHR2ANGSTROM
   end
 end
-""" transform from bohr to angstrom """
+
+""" 
+    b2a(vals,skip)
+
+  Transform from bohr to angstrom (if `skip`: no transformation). 
+"""
 function b2a(vals,skip)
   if skip
     return vals
   else
-    return vals*BOHR2ANGSTROM
+    return vals*Constants.BOHR2ANGSTROM
   end
 end
 
 """
-  Create ACenter from a line `<Atom> x y z`. If !bohr: coords are in angstrom
-  Returns the center and a bool success variable 
-  If the line has a different format: return false
+    try2create_acenter(line::AbstractString, basis::Dict, bohr = true)
+
+  Create ACenter from a line `<Atom> x y z`. 
+  
+  If !bohr: coords are in angstrom.
+  Returns the center and a bool success variable. 
+  If the line has a different format: return dummy center and false.
 """
 function try2create_acenter(line::AbstractString, basis::Dict, bohr = true)
   coords = split(line)
@@ -117,35 +146,32 @@ function try2create_acenter(line::AbstractString, basis::Dict, bohr = true)
 end
 
 """
-geometry and basis set for each element name in the geometry
+Geometry and basis set for each element name in the geometry
+
+$(FIELDS)
 """
 mutable struct MSys
+  """array of atomic centers."""
   atoms::AbstractArray{ACenter,1}
+  function MSys()
+    new(ACenter[])
+  end
   function MSys(xyz::AbstractString, basis::Dict)
     xyz_lines = strip.(split(xyz,"\n"))
     if length(xyz_lines) == 0
       error("Empty geometry im MSys")
-    elseif length(xyz_lines) == 1
-      #check whether it's a file
-      error("xyz-files not implemented yet!")
     end
-    array_of_atoms = ACenter[]
-    bohr = true
-    for line in xyz_lines
-      ac, success = try2create_acenter(line,basis,bohr)
-      if success
-        push!(array_of_atoms,ac)
-      else
-        if line == "bohr"
-          bohr = true
-        elseif line == "angstrom"
-          bohr = false
-        elseif line == ""
-          # skip
-        else
-          error("Unsupported xyz line $line")
-        end
+    array_of_atoms, badline = parse_xyz_geometry(xyz_lines, basis)
+    if !isempty(badline) && length(xyz_lines) == 1 && isfile(xyz_lines[1])
+      filename = xyz_lines[1]
+      xyz_lines = strip.(readlines(filename))
+      if length(xyz_lines) == 0
+        error("Empty geometry file $filename im MSys")
       end
+      array_of_atoms, badline = parse_xyz_geometry(xyz_lines, basis)
+    end
+    if !isempty(badline)
+      error("Unsupported xyz line $badline")
     end
     new(array_of_atoms)
   end
@@ -157,23 +183,104 @@ function Base.show(io::IO, val::MSys)
   end
 end
 
-""" generate xyz string with element without numbers """
+"""
+    parse_xyz_geometry(xyz_lines::AbstractArray, basis::Dict)
+
+  Parse xyz geometry `xyz_lines` stored as a vector of strings.
+  Return array of atomic centers and an empty string in case of success.
+
+  Empty lines are skipped.
+  If the line is `bohr` or `angstrom`: change the units.
+  If the first line is a number: assume xyz format and skip the second line.
+  If parsing fails: return empty array and the line that failed.
+"""
+function parse_xyz_geometry(xyz_lines::AbstractArray, basis::Dict)
+  array_of_atoms = ACenter[]
+  badline = ""
+  bohr = true
+  firstline = true
+  xyz_format = false
+  for line in xyz_lines
+    if xyz_format && firstline
+      # skip second line in xyz format
+      firstline = false
+      continue
+    end
+    ac, success = try2create_acenter(line,basis,bohr)
+    if success
+      push!(array_of_atoms,ac)
+    elseif line == "bohr"
+      bohr = true
+      success = true
+    elseif line == "angstrom"
+      bohr = false
+      success = true
+    elseif line == ""
+      # skip
+      continue
+    elseif firstline
+      # check whether it's the number of atoms in the xyz format
+      natoms = tryparse(Int64,line)
+      xyz_format = !isnothing(natoms)
+      if xyz_format
+        bohr = false # assume angstrom in xyz format
+        # skip the second line
+        continue
+      end
+    end
+    if !success
+      badline = line
+      break
+    end
+    firstline = false
+  end
+  return array_of_atoms, badline
+end
+
+""" 
+    ms_exists(ms::MSys)
+
+  Check whether the system is not empty.
+"""
+function ms_exists(ms::MSys)
+  return length(ms.atoms) > 0
+end
+
+""" 
+    genxyz(ac::ACenter; bohr=true)
+
+  Generate xyz string with element without numbers.
+  If bohr: return in coordinates in bohr.
+"""
 function genxyz(ac::ACenter; bohr=true)
   name = element_name(ac.name)
-  return string(name," ",b2a(ac.coord[1],bohr)," ",b2a(ac.coord[2],bohr)," ",b2a(ac.coord[3],bohr))
+  return @sprintf("%-3s %16.10f %16.10f %16.10f",name,b2a(ac.coord[1],bohr),b2a(ac.coord[2],bohr),b2a(ac.coord[3],bohr)) 
 end
-""" generate xyz string with elements without numbers
-    if bohr: return in coordinates in bohr
+
+""" 
+    genxyz(ms::MSys; bohr=true)
+
+  Generate xyz string with elements without numbers.
+  If bohr: return in coordinates in bohr
 """
 function genxyz(ms::MSys; bohr=true)
   return join([genxyz(at,bohr=bohr) for at in ms.atoms],"\n")
 end
 
+"""
+    bond_length(cen1::ACenter, cen2::ACenter)
+
+  Calculate bond length between two centers.
+"""
 function bond_length(cen1::ACenter, cen2::ACenter)
   return sqrt(sum(abs2,(cen1.coord-cen2.coord)))
 end
 
-""" nuclear repulsion """
+""" 
+    nuclear_repulsion(ms::MSys)
+
+  Calculate nuclear repulsion energy.
+"""
 function nuclear_repulsion(ms::MSys)
   enuc = 0.0
   for i=2:length(ms.atoms)
@@ -188,6 +295,11 @@ function nuclear_repulsion(ms::MSys)
   return enuc
 end
 
+""" 
+    guess_nelec(ms::MSys)
+
+  Guess the number of electrons in the neutral system.
+"""
 function guess_nelec(ms::MSys)
   nelec = 0
   for at in ms.atoms
@@ -196,6 +308,11 @@ function guess_nelec(ms::MSys)
   return nelec
 end
 
+"""
+    guess_nalpha(ms::MSys)
+
+  Guess the number of alpha electrons in the neutral system.
+"""
 function guess_nalpha(ms::MSys)
   nelec = guess_nelec(ms)
   if nelec % 2 == 0
@@ -205,6 +322,11 @@ function guess_nalpha(ms::MSys)
   end
 end
 
+"""
+    guess_nbeta(ms::MSys)
+
+  Guess the number of beta electrons in the neutral system.
+"""
 function guess_nbeta(ms::MSys)
   nelec = guess_nelec(ms)
   if nelec % 2 == 0
@@ -214,15 +336,46 @@ function guess_nbeta(ms::MSys)
   end
 end
 
+"""
+    guess_nocc(ms::MSys)
+
+  Guess the number of alpha and beta occupied orbitals in the neutral system.
+"""
 function guess_nocc(ms::MSys)
   nalpha = guess_nalpha(ms)
   nbeta = guess_nbeta(ms)
   return nalpha, nbeta
 end
 
+"""
+    guess_norb(ms::MSys)
+
+  Guess the number of orbitals in the system.
+"""
+function guess_norb(ms::MSys)
+    # TODO: use element-specific basis!
+  aobasis = lowercase(ms.atoms[1].basis["ao"].name)
+  bao = BasisSet(aobasis,genxyz(ms,bohr=false))
+  return bao.nbas 
+end
+
+"""
+    guess_ncore(ms::MSys, coretype::Symbol=:large)
+
+  Guess the number of core orbitals in the system.
+
+  `coretype` as in [`ncoreorbs`](@ref).
+"""
+function guess_ncore(ms::MSys, coretype::Symbol=:large)
+  return sum([ncoreorbs(element_NAME(at.name),coretype) for at in ms.atoms])
+end
 
 """ 
-  return the averaged number of electrons in the orbitals in the minimal basis set
+    electron_distribution(elnam::AbstractString, minbas::AbstractString)
+
+  Return the averaged number of electrons in the orbitals in the minimal basis set.
+  
+  Number of orbitals in the minimal basis set has to be specified in `minbas.jl`.
 """
 function electron_distribution(ms::MSys, minbas::AbstractString)
   eldist = Float64[]
@@ -237,4 +390,17 @@ function electron_distribution(ms::MSys, minbas::AbstractString)
   return eldist
 end
 
+"""
+    generate_basis(ms::MSys, type = "ao")
+
+  Generate basis sets for integral calculations.
+  `type` can be `"ao"`, `"mp2fit"` or `"jkfit"`.
+"""
+function generate_basis(ms::MSys, type = "ao")
+  # TODO: use element-specific basis!
+  basis_name = lowercase(ms.atoms[1].basis[type].name)
+  basis = BasisSet(basis_name,genxyz(ms,bohr=false))
+  return basis
+end
+
 end #module
\ No newline at end of file
diff --git a/src/myio.jl b/src/myio.jl
index 7ee8497..a0f9ce1 100644
--- a/src/myio.jl
+++ b/src/myio.jl
@@ -1,12 +1,13 @@
-""" my IO routines
-
-    use to store arrays
+""" 
+  EC-specific IO routines
 
+  Use to store arrays in a file, and to load them back.
+  Use memory-maps to store and load large arrays.
 """
-module MyIO
+module MIO
 using Mmap
 
-export miosave, mioload, miommap
+export miosave, mioload, miommap, mionewmmap, mioclosemmap
 
 const Types = [
   Bool,
@@ -27,14 +28,16 @@ const Types = [
 
 const JuliaT2Int = Dict{DataType, Int}()
 
-function __init__()
+# function __init__()
   for (i,t) in enumerate(Types)
     JuliaT2Int[t] = i
   end
-end
+# end
 
 """ 
-save arrays in a file `fname`
+    miosave(fname::String,arrs::AbstractArray{T}...) where T 
+
+  Save arrays `arrs` in a file `fname`.
 """
 function miosave(fname::String,arrs::AbstractArray{T}...) where T 
   io = open(fname, "w")
@@ -57,13 +60,15 @@ function miosave(fname::String,arrs::AbstractArray{T}...) where T
 end
 
 """
-load arrays from a file `fname`
+    mioload(fname::String; array_of_arrays = false)
+
+  Load arrays from a file `fname`.
 
-return an array of arrays.
-If there is only one array - return array itself
-(unless `array_of_arrays == true`).
+  Return an array of arrays.
+  If there is only one array - return array itself
+  (unless `array_of_arrays` is set to true).
 """
-function mioload(fname::String; array_of_arrays = false)
+function mioload(fname::String; array_of_arrays=false)
   io = open(fname)
   # type of numbers
   itype = read(io, Int)
@@ -89,6 +94,42 @@ function mioload(fname::String; array_of_arrays = false)
   return (narray == 1 && !array_of_arrays) ? arrs[1] : arrs
 end
 
+"""
+    mionewmmap(fname::String, Type, dims::Tuple{Vararg{Int}})
+
+  Create a new memory-map file for writing (overwrites existing file).
+  Return a pointer to the file and the mmaped array.
+"""
+function mionewmmap(fname::String, Type, dims::Tuple{Vararg{Int}})
+  io = open(fname, "w+")
+  # store type of numbers
+  write(io, JuliaT2Int[Type])
+  # number of arrays in the file (1 for mmaps)
+  write(io, 1)
+  # store dimensions of the arrays
+  write(io, length(dims))
+  for dim in dims
+    write(io, dim)
+  end
+  return io, mmap(io, Array{Type,length(dims)}, dims)
+end
+
+"""
+    mioclosemmap(io::IO, array::AbstractArray)
+
+  Close memory-map file and flush to disk.
+"""
+function mioclosemmap(io::IO, array::AbstractArray)
+  Mmap.sync!(array)
+  close(io)
+end
+
+"""
+    miommap(fname::String)
+
+  Memory-map an existing file for reading.
+  Return a pointer to the file and the mmaped array.
+"""
 function miommap(fname::String)
   io = open(fname)
   # type of numbers
@@ -107,7 +148,7 @@ function miommap(fname::String)
   for idim in 1:ndim
     append!(dims, read(io, Int))
   end
-  return mmap(io, Array{T}, Tuple(dims))
+  return io, mmap(io, Array{T,ndim}, Tuple(dims))
 end
 
 end #module
diff --git a/src/options.jl b/src/options.jl
new file mode 100644
index 0000000..503e62a
--- /dev/null
+++ b/src/options.jl
@@ -0,0 +1,185 @@
+# Options
+
+"""
+  Options for wavefunction/orbitals.
+
+  $(TYPEDFIELDS)
+"""
+Base.@kwdef mutable struct WfOptions
+  """`⟨-1⟩` spin magnetic quantum number times two (2×mₛ) of the system. """
+  ms2::Int = -1
+  """`⟨-1⟩` number of electrons. If < 0, the number of electrons is 
+  read from the FCIDump file or guessed for the neutral system. """
+  nelec::Int = -1
+  """`⟨0⟩` charge of the system (relative to nelec/FCIDump/neutral system!). """
+  charge::Int = 0
+  """`⟨"C_Am"⟩` filename of MO coefficients. 
+  Used by all programs to read and write orbitals from/to file. """
+  orb::String = "C_Am"
+  """`⟨"-left"⟩` addition to the filename for left orbitals (for biorthogonal calculations). """
+  left::String = "-left"
+  """`⟨:large⟩` core type for frozen-core approximation: 
+  - `:none` no frozen-core approximation, 
+  - `:small` semi-core orbitals correlated, 
+  - `:large` semi-core orbitals frozen. """
+  core::Symbol = :large
+  """`⟨-1⟩` number of occupied (core) orbitals to freeze (overwrites core). """
+  freeze_nocc::Int = -1
+  """`⟨0⟩` number of virtual (highest) orbitals to freeze. """
+  freeze_nvirt::Int = 0
+  """`⟨"-"⟩` occupied α (or closed-shell) orbitals. """
+  occa::String = "-"
+  """`⟨"-"⟩` occupied β orbitals. 
+  If `occb::String` is empty, the occupied β orbitals are the same as the occupied α orbitals (closed-shell case)."""
+  occb::String = "-"
+end
+
+
+""" 
+  Options for SCF calculation.
+
+  $(TYPEDFIELDS)    
+"""
+Base.@kwdef mutable struct ScfOptions
+  """`⟨1.e-10⟩` convergence threshold. """
+  thr::Float64 = 1.e-10
+  """`⟨sqrt(thr)*0.1⟩` energy convergence threshold (used additionally to `thr`). """
+  thren::Float64 = -1.0
+  """`⟨50⟩` maximum number of iterations. """
+  maxit::Int = 50
+  """`⟨1.e-8⟩` tolerance for imaginary part of MO coefs (for biorthogonal). """
+  imagtol::Float64 = 1.e-8
+  """`⟨false⟩` direct calculation without storing integrals. """
+  direct::Bool = false
+  """`⟨:SAD⟩` orbital guess:
+  - `:HCORE` from core Hamiltonian
+  - `:SAD` from atomic densities
+  - `:GWH` not implemented yet
+  - `:ORB` from previous orbitals stored in file [`WfOptions.orb`](@ref ECInfos.WfOptions)
+  """
+  guess::Symbol = :SAD
+  """ `⟨0.0⟩` Fermi-Dirac temperature for starting guess (at the moment works only for BO-HF). """
+  temperature_guess::Float64 = 0.0
+end
+
+""" 
+  Options for Coupled-Cluster calculation.
+
+  $(TYPEDFIELDS)
+"""
+Base.@kwdef mutable struct CcOptions
+  """`⟨1.e-10⟩` convergence threshold. """
+  thr::Float64 = 1.e-10
+  """`⟨50⟩` maximum number of iterations. """
+  maxit::Int = 50
+  """`⟨0.15⟩` level shift for singles. """
+  shifts::Float64 = 0.15
+  """`⟨0.2⟩` level shift for doubles. """
+  shiftp::Float64 = 0.2
+  """`⟨0.2⟩` level shift for triples. """
+  shiftt::Float64 = 0.2
+  """`⟨false⟩` calculate properties. """
+  properties::Bool = false
+  """`⟨1.e-3⟩` amplitude decomposition threshold. """
+  ampsvdtol::Float64 = 1.e-3
+  """`⟨1.e-2⟩` tightening amplitude decomposition factor 
+      (for the two-step decomposition). """
+  ampsvdfac::Float64 = 1.e-2
+  """`⟨true⟩` use kext for doubles residual. """
+  use_kext::Bool = true
+  """`⟨false⟩` calculate dressed <vv|vv>. """
+  calc_d_vvvv::Bool = false
+  """`⟨false⟩` calculate dressed <vv|vo>. """
+  calc_d_vvvo::Bool = false
+  """`⟨false⟩` calculate dressed <vo|vv>. """
+  calc_d_vovv::Bool = false
+  """`⟨false⟩` calculate dressed <vv|oo>. """
+  calc_d_vvoo::Bool = false
+  """`⟨true⟩` use a triangular kext if possible. """
+  triangular_kext::Bool = true
+  """`⟨false⟩` calculate (T) for decomposition. """
+  calc_t3_for_decomposition::Bool = false
+  """`⟨0.0⟩` imaginary shift for denominator in doubles decomposition. """
+  deco_ishiftp::Float64 = 0.0
+  """`⟨0.0⟩` imaginary shift for denominator in triples decomposition. """
+  deco_ishiftt::Float64 = 0.0
+  """`⟨false⟩` use a projected exchange for contravariant doubles amplitudes in SVD-DCSD,
+  ``\\tilde T_{XY} = U^{†a}_{iX} U^{†b}_{jY} \\tilde T^{ij}_{ab}``. """
+  use_projx::Bool = false
+  """`⟨false⟩` use full doubles amplitudes in SVD-DCSD. 
+  The decomposition is used only for ``N^6`` scaling terms.  """
+  use_full_t2::Bool = false
+  """`⟨2⟩` what to project in ``v_{ak}^{ci} T^{kj}_{cb}`` in SVD-DCSD:
+  0: both, 1: amplitudes, 2: residual, 3: robust fit. """
+  project_vovo_t2::Int = 2
+  """`⟨false⟩` decompose full doubles amplitudes in SVD-DCSD (slow). """
+  decompose_full_doubles::Bool = false
+  """`⟨"cc_amplitudes"⟩` main part of filename for start amplitudes. 
+      For example, the singles amplitudes are read from `start*"_singles"` """
+  start::String = "cc_amplitudes"
+  """`⟨"cc_amplitudes"⟩` main part of filename to save amplitudes.
+      For example, the singles amplitudes are saved to `save*"_singles"` """
+  save::String = "cc_amplitudes"
+  """`⟨"cc_multipliers"⟩` main part of filename for start Lagrange multipliers. 
+      For example, the singles Lagrange multipliers are read from `start_lm*"_singles"` """
+  start_lm::String = "cc_multipliers"
+  """`⟨"cc_multipliers"⟩` main part of filename to save Lagrange multipliers.
+      For example, the singles Lagrange multipliers are saved to `save_lm*"_singles"` """
+  save_lm::String = "cc_multipliers"
+  """`⟨0⟩` Don't use MP2 amplitudes as starting guess for the CC amplitudes """
+  nomp2::Int = 0
+end
+
+"""
+  Options for integral calculation.
+
+  $(TYPEDFIELDS)
+"""
+Base.@kwdef mutable struct IntOptions
+  """`⟨true⟩` use density-fitted integrals. """
+  df::Bool = true
+  """`⟨""⟩` store integrals in FCIDump format. """
+  fcidump::String = ""
+end
+
+""" 
+  Options for Cholesky decomposition.
+    
+  $(TYPEDFIELDS)
+"""
+Base.@kwdef mutable struct CholeskyOptions
+  """`⟨1.e-6⟩` cholesky threshold. """
+  thr::Float64 = 1.e-6
+end
+
+"""
+  Options for DIIS.
+
+  $(TYPEDFIELDS)
+"""
+Base.@kwdef mutable struct DiisOptions
+  """`⟨6⟩` maximum number of DIIS vectors. """
+  maxdiis::Int = 6
+  """`⟨10.0⟩` DIIS residual threshold. """
+  resthr::Float64 = 10.0
+end
+
+""" 
+  Options for ElemCo.jl.
+
+  $(TYPEDFIELDS)
+"""  
+Base.@kwdef mutable struct Options
+  """ Wavefunction options ([`WfOptions`](@ref)). """
+  wf::WfOptions = WfOptions()
+  """ SCF options ([`ScfOptions`](@ref)). """
+  scf::ScfOptions = ScfOptions()
+  """ Integral options ([`IntOptions`](@ref)). """
+  int::IntOptions = IntOptions()
+  """ Coupled-Cluster options ([`CcOptions`](@ref)). """
+  cc::CcOptions = CcOptions()
+  """ Cholesky options ([`CholeskyOptions`](@ref)). """
+  cholesky::CholeskyOptions = CholeskyOptions()
+  """ DIIS options ([`DiisOptions`](@ref)). """
+  diis::DiisOptions = DiisOptions()
+end
diff --git a/src/orbtools.jl b/src/orbtools.jl
new file mode 100644
index 0000000..400c97d
--- /dev/null
+++ b/src/orbtools.jl
@@ -0,0 +1,127 @@
+"""
+    OrbTools
+
+A collection of tools for working with orbitals
+""" 
+module OrbTools
+using LinearAlgebra, TensorOperations
+
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+using ..ElemCo.TensorTools
+
+export guess_orb, load_orbitals, orbital_energies, is_unrestricted_MO
+
+"""
+    guess_hcore(EC::ECInfo)
+
+  Guess MO coefficients from core Hamiltonian.
+"""
+function guess_hcore(EC::ECInfo)
+  hsmall = load(EC,"h_AA")
+  sao = load(EC,"S_AA")
+  ϵ,cMO = eigen(Hermitian(hsmall),Hermitian(sao))
+  return cMO
+end
+  
+"""
+    guess_sad(EC::ECInfo)
+  
+  Guess MO coefficients from atomic densities.
+"""
+function guess_sad(EC::ECInfo)
+  # minao = "ano-rcc-mb"
+  minao = "ano-r0"
+  # minao = "sto-6g"
+  bminao = BasisSet(minao,genxyz(EC.ms,bohr=false))
+  bao = generate_basis(EC.ms, "ao")
+  smin2ao = overlap(bminao,bao)
+  smin = overlap(bminao)
+  eldist = electron_distribution(EC.ms,minao)
+  sao = load(EC,"S_AA")
+  denao = smin2ao' * diagm(eldist./diag(smin)) * smin2ao
+  eigs,cMO = eigen(Hermitian(-denao),Hermitian(sao))
+  return cMO
+end
+
+function guess_gwh(EC::ECInfo)
+  error("not implemented yet")
+end
+
+"""
+    guess_orb(EC::ECInfo, guess::Symbol)
+
+  Calculate starting guess for MO coefficients.
+  Type of initial guess for MO coefficients is given by `guess`.
+
+  See [`ScfOptions.guess`](@ref ECInfos.ScfOptions) for possible values.
+"""
+function guess_orb(EC::ECInfo, guess::Symbol)
+  if guess == :HCORE || guess == :hcore
+    return guess_hcore(EC)
+  elseif guess == :SAD || guess == :sad
+    return guess_sad(EC)
+  elseif guess == :GWH || guess == :gwh
+    return guess_gwh(EC)
+  elseif guess == :ORB || guess == :orb
+    return load(EC,EC.options.wf.orb)
+  else
+    error("unknown guess type")
+  end
+end
+
+"""
+    load_orbitals(EC::ECInfo, orbsfile::String="")
+
+  Load (last) orbitals.
+  
+  - from file `orbsfile` if not empty
+  - from file [`WfOptions.orb`](@ref ECInfos.WfOptions) if not empty
+  - error if all files are empty
+"""
+function load_orbitals(EC::ECInfo, orbsfile::String="")
+  if !isempty(strip(orbsfile))
+    # orbsfile will be used
+  elseif !isempty(strip(EC.options.wf.orb))
+    orbsfile = EC.options.wf.orb
+  else
+    error("no orbitals found")
+  end
+  return load(EC, orbsfile)
+end
+
+"""
+    orbital_energies(EC::ECInfo, spincase::Symbol=:α)
+
+  Return orbital energies for a given `spincase`∈{`:α`,`:β`}.
+"""
+function orbital_energies(EC::ECInfo, spincase::Symbol=:α)
+  if spincase == :α
+    eps = load(EC, "e_m")
+    ϵo = eps[EC.space['o']]
+    ϵv = eps[EC.space['v']]
+  else
+    eps = load(EC, "e_M")
+    ϵo = eps[EC.space['O']]
+    ϵv = eps[EC.space['V']]
+  end
+  return ϵo, ϵv
+end
+
+"""
+    is_unrestricted_MO(cMO)
+
+  Return `true` if `cMO` is unrestricted MO coefficients of the form 
+  [CMOα, CMOβ].
+"""
+function is_unrestricted_MO(cMO)
+  if ndims(cMO) == 1
+    return true
+  elseif ndims(cMO) == 2
+    return false
+  else
+    error("Wrong number of dimensions in cMO: ", ndims(cMO))
+  end
+end
+end #module
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 66c701f..6c652a5 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -3,58 +3,96 @@
 """
 module TensorTools
 using LinearAlgebra
-using ..ECInfos
-using ..FciDump
-using ..MyIO
+using ..ElemCo.ECInfos
+using ..ElemCo.FciDump
+using ..ElemCo.MIO
 
-export save, load, mmap, ints1, ints2, invchol
+export save!, load, mmap, newmmap, closemmap
+export ints1, ints2, detri_int2
+export sqrtinvchol, invchol, rotate_eigenvectors_to_real!
+export get_spaceblocks
+export print_nonzeros
 
-function save(EC::ECInfo, fname::String,a::Array)
-  miosave(joinpath(EC.scr, fname*".bin"), a)
+"""
+    save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true)
+
+  Save array or tuple of arrays `a` to file `fname` in EC.scr directory.
+  Add file to `EC.files` with `description`.
+"""
+function save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true)
+  miosave(joinpath(EC.scr, fname*EC.ext), a...)
+  add_file!(EC, fname, description; overwrite)
 end
 
+"""
+    load(EC::ECInfo, fname::String)
+
+  Load array from file `fname` in EC.scr directory.
+"""
 function load(EC::ECInfo, fname::String)
-  return mioload(joinpath(EC.scr, fname*".bin"))
+  return mioload(joinpath(EC.scr, fname*EC.ext))
 end
 
-function mmap(EC::ECInfo, fname::String)
-  return miommap(joinpath(EC.scr, fname*".bin"))
+"""
+    newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}; description="tmp")
+
+  Create a new memory-map file for writing (overwrites existing file).
+  Add file to `EC.files` with `description`.
+  Return a pointer to the file and the mmaped array.
+"""
+function newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}; description="tmp")
+  add_file!(EC, fname, description; overwrite=true)
+  return mionewmmap(joinpath(EC.scr, fname*EC.ext), Type, dims)
 end
 
-"""guess spin of an electron: lowcase α, uppercase β, non-letters skipped.
-Returns true for α spin.  Throws an error if cannot decide"""
-function isalphaspin(sp1::Char,sp2::Char)
-  if isletter(sp1)
-    return islowercase(sp1)
-  elseif isletter(sp2)
-    return islowercase(sp2)
-  else
-    error("Cannot guess spincase for $sp1 $sp2 . Specify the spincase explicitly!")
-  end
+"""
+    closemmap(EC::ECInfo, file, array)
+
+  Close memory-map file and flush to disk.
+"""
+function closemmap(EC::ECInfo, file, array)
+  mioclosemmap(file, array)
+end
+
+"""
+    mmap(EC::ECInfo, fname::String)
+
+  Memory-map an existing file for reading.
+  Return a pointer to the file and the mmaped array.
+"""
+function mmap(EC::ECInfo, fname::String)
+  return miommap(joinpath(EC.scr, fname*EC.ext))
 end
 
-""" return subset of 1e⁻ integrals according to spaces. The spincase can explicitly
-    been given, or will be deduced from upper/lower case of spaces specification. 
+""" 
+    ints1(EC::ECInfo, spaces::String, spincase = nothing)
+
+  Return subset of 1e⁻ integrals according to spaces. 
+  
+  The `spincase`∈{`:α`,`:β`} can explicitly be given, or will be deduced 
+  from upper/lower case of spaces specification. 
 """
 function ints1(EC::ECInfo, spaces::String, spincase = nothing)
   sc = spincase
   if isnothing(sc)
     if isalphaspin(spaces[1],spaces[2])
-      sc = SCα
+      sc = :α
     else
-      sc = SCβ
+      sc = :β
     end
   end
   return integ1(EC.fd, sc)[EC.space[spaces[1]],EC.space[spaces[2]]]
 end
 
-""" generate set of CartesianIndex for addressing the lhs and 
-    a bitmask for the rhs for transforming a triangular index from ':' 
-    to two original indices in spaces sp1 and sp2.
-    If `reverse`: the cartesian indices are reversed 
+""" 
+    triinds(norb, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverseCartInd = false)
+
+  Generate set of CartesianIndex for addressing the lhs and 
+  a bitmask for the rhs for transforming a triangular index from 1:norb  
+  to two original indices in spaces sp1 and sp2.
+  If `reverse`: the cartesian indices are reversed.
 """
-function triinds(EC::ECInfo, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverseCartInd = false)
-  norb = length(EC.space[':'])
+function triinds(norb, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverseCartInd = false)
   # triangular index (TODO: save in EC or FDump)
   tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
   mask = falses(norb,norb)
@@ -69,59 +107,212 @@ function triinds(EC::ECInfo, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, r
   end
 end
 
-""" return subset of 2e⁻ integrals according to spaces. The spincase can explicitly
-    been given, or will be deduced from upper/lower case of spaces specification.
-    if the last two indices are stored as triangular and detri - make them full,
-    otherwise return as a triangular cut.
+""" 
+    ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
+
+  Return subset of 2e⁻ integrals according to spaces. 
+  
+  The `spincase`∈{`:α`,`:β`} can explicitly be given, or will be deduced 
+  from upper/lower case of spaces specification.
+  If the last two indices are stored as triangular and detri - make them full,
+  otherwise return as a triangular cut.
 """
 function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
-  sc = spincase
-  if isnothing(sc)
+  if isnothing(spincase)
     second_el_alpha = isalphaspin(spaces[2],spaces[4])
     if isalphaspin(spaces[1],spaces[3])
       if second_el_alpha
-        sc = SCα
+        sc = :α
       else
-        sc = SCαβ
+        sc = :αβ
       end
     else
       !second_el_alpha || error("Use αβ integrals to get the βα block "*spaces)
-      sc = SCβ
+      sc = :β
     end
+  else 
+    sc = spincase
   end
   allint = integ2(EC.fd, sc)
+  norb = length(EC.space[':'])
   if ndims(allint) == 4
     return allint[EC.space[spaces[1]],EC.space[spaces[2]],EC.space[spaces[3]],EC.space[spaces[4]]]
   elseif detri
     # last two indices as a triangular index, desymmetrize
-    @assert ndims(allint) == 3
-    out = Array{Float64}(undef,length(EC.space[spaces[1]]),length(EC.space[spaces[2]]),length(EC.space[spaces[3]]),length(EC.space[spaces[4]]))
-    cio, maski = triinds(EC,EC.space[spaces[3]],EC.space[spaces[4]])
-    out[:,:,cio] = allint[EC.space[spaces[1]],EC.space[spaces[2]],maski]
-    cio, maski = triinds(EC,EC.space[spaces[4]],EC.space[spaces[3]],true)
-    out[:,:,cio] = permutedims(allint[EC.space[spaces[2]],EC.space[spaces[1]],maski],(2,1,3))
-    return out
+    return detri_int2(allint, norb, EC.space[spaces[1]], EC.space[spaces[2]], EC.space[spaces[3]], EC.space[spaces[4]])
   else
-    cio, maski = triinds(EC,EC.space[spaces[3]],EC.space[spaces[4]])
+    cio, maski = triinds(norb, EC.space[spaces[3]], EC.space[spaces[4]])
     return allint[EC.space[spaces[1]],EC.space[spaces[2]],maski]
   end
 end
 
-""" return (pseudo)inverse of a hermitian matrix using cholesky decomposition 
-    
-    A^-1 = A^-1 L (A^-1 L)† = M M†
-    with A = L L†
-    and  LL† M = L
+""" 
+    detri_int2(allint2, norb, sp1, sp2, sp3, sp4)
+
+  Return full 2e⁻ integrals <sp1 sp2 | sp3 sp4> from allint2 with last two indices as a triangular index.
 """
-function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+function detri_int2(allint2, norb, sp1, sp2, sp3, sp4)
+  @assert ndims(allint2) == 3
+  out = Array{Float64}(undef,length(sp1),length(sp2),length(sp3),length(sp4))
+  cio, maski = triinds(norb, sp3, sp4)
+  out[:,:,cio] = allint2[sp1,sp2,maski]
+  cio, maski = triinds(norb, sp4, sp3, true)
+  out[:,:,cio] = permutedims(allint2[sp2,sp1,maski], (2,1,3))
+  return out
+end
+
+""" 
+    sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+
+  Return NON-SYMMETRIC (pseudo)sqrt-inverse of a hermitian matrix using Cholesky decomposition.
+  
+  Starting from ``A^{-1} = A^{-1} L (A^{-1} L)^† = M M^†``
+  with ``A = L L^†``.
+  By solving the equation ``L^† M = 1`` (for low-rank: using QR decomposition).
+  Return `M`.
+"""
+function sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   CA = cholesky(A, RowMaximum(), check = false, tol = tol)
-  if verbose && CA.rank < size(A,1)
-    redund = size(A,1) - CA.rank
-    println("$redund vectors removed using Cholesky decomposition")
+  if CA.rank < size(A,1)
+    if verbose
+      redund = size(A,1) - CA.rank
+      println("$redund vectors removed using Cholesky decomposition")
+    end
+    Umat = CA.U[1:CA.rank,:]
+  else
+    Umat = CA.U
   end
-  Lp=CA.L[invperm(CA.p),1:CA.rank]
-  M = CA \ Lp
+  return (Umat \ Matrix(I,CA.rank,CA.rank))[invperm(CA.p),:]
+end
+
+""" 
+    invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+
+  Return (pseudo)inverse of a hermitian matrix using Cholesky decomposition .
+    
+  The inverse is calculated as ``A^{-1} = A^{-1} L (A^{-1} L)^† = M M^†``
+  with ``A = L L^†``.
+  By solving the equation ``L^† M = 1`` (for low-rank: using QR decomposition) 
+"""
+function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+  M = sqrtinvchol(A, tol = tol, verbose = verbose)
   return M * M'
 end
 
+""" 
+    rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVector)
+
+  In-place transform complex eigenvectors of a real matrix to a real space 
+  such that they block-diagonalize the matrix.
+"""
+function rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVector)
+  npairs = 0
+  skip = false
+  for i in eachindex(evals)
+    if skip 
+      skip = false
+      continue
+    end
+    if abs(imag(evals[i])) > 0.0
+      println("complex: ",evals[i], " ",i)
+      if evals[i] == conj(evals[i+1])
+        evecs[:,i] = real.(evecs[:,i])
+        @assert  evecs[:,i] == real.(evecs[:,i+1])
+        evecs[:,i+1] = imag.(evecs[:,i+1])
+        normalize!(evecs[:,i])
+        normalize!(evecs[:,i+1])
+        evals[i] = real(evals[i])
+        evals[i+1] = real(evals[i+1])
+        npairs += 1
+        skip = true
+      else
+        error("eigenvalue pair expected but not found: conj(",evals[i], ") != ",evals[i+1])
+      end
+    end
+  end
+  if npairs > 0
+    println("$npairs eigenvector pairs rotated to the real space")
+  end
+end
+
+""" 
+    get_spaceblocks(space, maxblocksize=100, strict=false)
+
+  Generate ranges for block indices for space (for loop over blocks).
+
+  `space` is a range or an array of indices. 
+  Even if `space` is non-contiguous, the blocks will be contiguous. 
+  If `strict` is true, the blocks will be of size `maxblocksize` (except for the last block and non-contiguous index-ranges).
+  Otherwise the actual block size will be as close as possible to `blocksize` such that
+  the resulting blocks are of similar size.
+"""
+function get_spaceblocks(space, maxblocksize=100, strict=false)
+  if length(space) == 0
+    return []
+  end
+  if last(space) - first(space) + 1 == length(space)
+    # contiguous
+    cblks = [ first(space):last(space) ]
+  else
+    # create an array of contiguous ranges
+    cblks = []
+    begr = first(space)
+    endr = begr - 1
+    for idx in space
+      if idx == endr + 1
+        endr = idx
+      else
+        push!(cblks, begr:endr)
+        endr = begr = idx
+      end 
+    end
+    push!(cblks, begr:endr)
+  end  
+
+  allblks = []
+  for range in cblks
+    nblks = length(range) ÷ maxblocksize
+    if nblks*maxblocksize < length(range)
+      nblks += 1
+    end
+    if strict 
+      blks = [ (i-1)*maxblocksize+first(range) : ((i == nblks) ? last(range) : i*maxblocksize+first(range)-1) for i in 1:nblks ]
+    else
+      blocksize = length(range) ÷ nblks
+      n_largeblks = mod(length(range), nblks)
+      blks = [ (i-1)*(blocksize+1)+first(range) : i*(blocksize+1)+first(range)-1 for i in 1:n_largeblks ]
+      start = n_largeblks*(blocksize+1)+first(range)
+      for i = n_largeblks+1:nblks
+        push!(blks, start:start+blocksize-1)
+        start += blocksize
+      end
+    end
+    append!(allblks, blks)
+  end
+  return allblks
+end
+
+""" 
+    print_nonzeros(tensor::AbstractArray; ϵ=1.e-12, fname::String="")
+
+  Print cartesian index alongside value of array for elements with absolute value greater or equal than ϵ
+  either to stdout or to a file.
+"""
+function print_nonzeros(tensor::AbstractArray; ϵ=1.e-12, fname::String="")
+  cartindx = findall(x -> abs(x) >= ϵ, tensor)
+  if isempty(fname)
+    output=stdout
+  else
+    output = fname
+  end
+  redirect_stdio(stdout=output) do
+    for indx in eachindex(cartindx)
+      print(cartindx[indx])
+      print("    ")
+      print(tensor[cartindx][indx])
+      println()
+    end
+  end
+end
+
 end #module
diff --git a/src/utils.jl b/src/utils.jl
index fd2543b..b38387e 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -1,18 +1,177 @@
 """ various utilities """
 module Utils
 using Printf
-using ..ECInfos
+using ..ElemCo.AbstractEC
 
-export print_time
+export mainname, print_time, draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro
+export subspace_in_space
+export substr
 
-""" print time with message `info` 
-    if verbosity `verb` is smaller than EC.verbosity """
-function print_time(EC::ECInfo, t1, info::AbstractString, verb::Int)
+"""
+    mainname(file::String)
+
+Return the main name of a file, i.e. the part before the last dot
+and the extension.
+
+Examples:
+```
+julia> mainname("~/test.xyz")
+("test", "xyz")
+
+julia> mainname("test")
+("test", "")
+```
+"""
+function mainname(file::String)
+  ffile = basename(file)
+  afile = split(ffile,'.')
+  if length(afile) == 1
+    return afile[1], ""
+  else
+    return join(afile[1:end-1], '.'), afile[end]
+  end
+end
+
+""" 
+    print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
+
+  Print time with message `info` if verbosity `verb` is smaller than EC.verbosity.
+"""
+function print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
   t2 = time_ns()
   if verb < EC.verbosity
     @printf "Time for %s:\t %8.2f \n" info (t2-t1)/10^9
+    flush(stdout)
   end
   return t2
 end
 
-end #module
\ No newline at end of file
+"""
+    draw_line(n = 63)
+
+  Print a thick line of `n` characters.
+"""
+function draw_line(n=63)
+  println(repeat("━", n))
+end
+
+"""
+    draw_thin_line(n = 63)
+
+  Print a thin line of `n` characters.
+"""
+function draw_thin_line(n=63)
+  println(repeat("─", n))
+end
+
+"""
+    print_info(info::AbstractString, additional_info::AbstractString="")
+
+  Print `info` between two lines.
+
+  If `additional` not empty: additional info after main.
+"""
+function print_info(info::AbstractString, additional_info::AbstractString="")
+  println()
+  draw_line()
+  println(info)
+  draw_line()
+  if additional_info != ""
+    println(additional_info)
+    draw_thin_line()
+  end
+  flush(stdout)
+end
+
+"""
+    draw_endline()
+
+  Print a line of ═.
+"""
+function draw_endline(n=63)
+  println(repeat("═", n))
+  flush(stdout)
+end
+
+"""
+    kwarg_provided_in_macro(kwargs, key::Symbol)
+
+  Check whether `key` is in `kwargs`. 
+
+  This is used in macros to check whether a keyword argument is passed.
+  The keyword argument in question `key` is passed as a symbol, e.g. `:thr`.
+  `kwargs` is the keyword argument list passed to the macro.
+"""
+function kwarg_provided_in_macro(kwargs, key::Symbol)
+  for kwarg in kwargs
+    if typeof(kwarg) != Expr || kwarg.head != :(=)
+      error("Not a keyword argument!")
+    end
+    if kwarg.args[1] == key
+      return true
+    end
+  end
+  return false
+end
+
+"""
+    subspace_in_space(subspace, space)
+
+  Return the positions of `subspace` in `space` 
+  (with respect to `space`)
+
+  `subspace` and `space` are lists of indices 
+  with respect to the full space (e.g., `1:norb`).
+
+  # Examples 
+```julia
+julia> get_subspace_of_space([1,3,5], [1,3,4,5])
+3-element Array{Int64,1}:
+  1
+  2 
+  4
+```
+"""
+function subspace_in_space(subspace, space)
+  idx = indexin(subspace, space)
+  @assert all(!isnothing, idx) "Subspace not contained in space."
+  return idx
+end
+
+"""
+    substr(string::AbstractString, start::Int, len::Int=-1)
+
+  Return substring of `string`  starting at `start` spanning `len` characters 
+  (including unicode).
+  If `len` is not given, the substring spans to the end of `string`.
+
+  Example:
+  ```julia
+  julia> substr("λabδcd", 2, 3)
+  "abδ"
+  ```
+"""
+function substr(string::AbstractString, start::Int, len::Int=-1)
+  tail = length(string)-start-len+1
+  if len < 0 || tail < 0
+    tail = 0
+  end
+  return chop(string, head=start-1, tail=tail)
+end
+
+"""
+    substr(string::AbstractString, range::UnitRange{Int})
+
+  Return substring of `string` defined by `range` (including unicode).
+
+  Example:
+  ```julia
+  julia> substr("λabδcd", 2:4)
+  "abδ"
+  ```
+"""
+function substr(string::AbstractString, range::UnitRange{Int})
+  return substr(string, range.start, range.stop-range.start+1)
+end
+
+end #module
diff --git a/test/2d_cc.jl b/test/2d_cc.jl
new file mode 100644
index 0000000..107146a
--- /dev/null
+++ b/test/2d_cc.jl
@@ -0,0 +1,32 @@
+using ElemCo
+
+@testset "Two-Determinant CCSD CAS" begin
+
+epsilon    =   1.e-6
+td_ccsd_ref = -39.044570270428
+frt_ccsd_ref = -39.043778623741794
+
+fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")
+
+EC = ElemCo.ECInfo()
+EHF, EMP2, ECC, W = ECdriver(EC, "2d-ccsd"; fcidump, occa="-2.1+1.3", occb="1.1+1.2+1.3")
+@test abs(ECC+EHF-W-td_ccsd_ref) < epsilon
+
+EHF, EMP2, ECC = ECdriver(EC, "frt-ccsd"; fcidump, occa="-2.1+1.3", occb="1.1+1.2+1.3")
+@test abs(ECC+EHF-frt_ccsd_ref) < epsilon
+
+end
+
+@testset "Two-Determinant CCSD IAS" begin
+
+epsilon    =   1.e-6
+td_ccsd_ref = -113.797071225874
+
+fcidump = joinpath(@__DIR__,"CH2O.3A1.VDZ.ROHF.FCIDUMP")
+
+EC = ElemCo.ECInfo()
+@opt cc nomp2=1
+EHF, EMP2, ECC, W = ECdriver(EC, "2d-ccsd"; fcidump, occa = "-3.1+1.2+-2.3", occb = "-3.1+2.2+-2.3")
+@test abs(ECC+EHF+W-td_ccsd_ref) < epsilon
+
+end
diff --git a/test/CH2.3B1.DZP.ROHF.FCIDUMP b/test/CH2.3B1.DZP.ROHF.FCIDUMP
new file mode 100644
index 0000000..4b0d0f4
--- /dev/null
+++ b/test/CH2.3B1.DZP.ROHF.FCIDUMP
@@ -0,0 +1,12535 @@
+ &FCI NORB= 24,NELEC=  6,MS2= 2,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,3,3,3,3,3,3,3,4,4,
+  ISYM=2,
+  OCC=  2,  1,  1,  0,  0,  0,  0,  0,
+  CLOSED=  1,  0,  1,  0,  0,  0,  0,  0,
+  FOCK=    -11.246504900458,     -0.850667150852,     -0.468173724198,      0.270511073814,      0.449661450210,
+       0.680226269798,      1.081116878111,      1.407091646275,      1.817189944088,      2.299885874299,      2.989976790537,     24.035225607979,     -0.402097746694,      0.454974560409,      1.438528619445,      1.900269072344,     -0.600404491975,      0.340278169578,      0.460247441876,      1.283065443828,      1.509055237231,      2.220690555293,      2.843567334587,      1.211837253923,
+ /
+  0.5593138609476831E+00   1   1   1   1
+  0.2780672640725245E-01   2   1   1   1
+  0.6327404058748146E-01   2   1   2   1
+  0.4774391580874131E+00   2   2   1   1
+ -0.6616639812473393E-01   2   2   2   1
+  0.5974063321835812E+00   2   2   2   2
+ -0.5971343354551555E-01   3   1   1   1
+ -0.3427925263011740E-02   3   1   2   1
+ -0.5910425683881889E-01   3   1   2   2
+  0.4385133395158874E-01   3   1   3   1
+  0.1530885800646791E-02   3   2   1   1
+ -0.1632557963280467E-01   3   2   2   1
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+  0.3688579483169781E+00   3   3   1   1
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+  0.8913754902399661E-02   4   3   2   2
+ -0.5259307820592654E-02   4   3   3   1
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+  0.4168573142071236E-01   5   4   5   4
+  0.4235799542178380E+00   5   5   1   1
+ -0.1467013630995148E-01   5   5   2   1
+  0.4299026986268408E+00   5   5   2   2
+ -0.4064925047601614E-01   5   5   3   1
+  0.6155005495665469E-02   5   5   3   2
+  0.3082612528429049E+00   5   5   3   3
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+  0.1218913251334561E-01   5   5   4   3
+  0.3422238608986815E+00   5   5   4   4
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+  0.2954606477715804E-01   5   5   5   2
+  0.2595987404745759E-02   5   5   5   3
+ -0.6816135199763373E-02   5   5   5   4
+  0.3816916205674999E+00   5   5   5   5
+ -0.1558562344895061E-01   6   1   1   1
+  0.1629159345395118E-02   6   1   2   1
+ -0.3172416032028367E-01   6   1   2   2
+  0.3901456538496358E-01   6   1   3   1
+  0.8709541619550922E-02   6   1   3   2
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diff --git a/test/CH2O.3A1.VDZ.ROHF.FCIDUMP b/test/CH2O.3A1.VDZ.ROHF.FCIDUMP
new file mode 100644
index 0000000..eb740fa
--- /dev/null
+++ b/test/CH2O.3A1.VDZ.ROHF.FCIDUMP
@@ -0,0 +1,59305 @@
+ &FCI NORB= 36,NELEC= 12,MS2= 2,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,3,3,3,3,3,3,3,
+ 3,3,3,4,4,4,
+  ISYM=1,
+  OCC=  3,  2,  2,  0,  0,  0,  0,  0,
+  CLOSED=  3,  0,  2,  0,  0,  0,  0,  0,
+  FOCK=    -20.612673880704,    -11.283569966224,     -1.437597066903,     -0.852804390924,     -0.667540725016,
+       0.202046211373,      0.339880062229,      0.667168842037,      0.881043975252,      0.979110211210,      1.070329379229,      1.672084781510,      1.827123930512,      1.941527895506,      2.594542222412,      2.698172006927,      3.106194092185,      3.762215742830,     -0.751913909299,     -0.332123832238,      0.614686403922,      1.155311517825,      1.375567088892,      1.952095239208,      3.313692949604,     -0.692966241974,     -0.454834811585,      0.270575835349,      0.734671869293,      0.833358497213,      1.284623800520,      1.715347047473,      1.960341630886,      2.697687640595,      3.676069197034,      1.146366244564,
+ /
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diff --git a/test/H2OP_UHF.FCIDUMP b/test/H2OP_UHF.FCIDUMP
new file mode 100644
index 0000000..9f2cccd
--- /dev/null
+++ b/test/H2OP_UHF.FCIDUMP
@@ -0,0 +1,153197 @@
+ &FCI NORB= 23,NELEC=  7,MS2= 1,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+  ISYM=1,
+  IUHF=1,
+  OCC=  4,  0,  0,  0,  0,  0,  0,  0,
+  CLOSED=  3,  0,  0,  0,  0,  0,  0,  0,
+  FOCKA=    -21.105915351389,     -1.189545857877,     -1.077702952837,     -1.838327129395,     -0.697480257479,
+       0.977665703883,     -0.056752503926,      0.088646148043,      0.381901661083,      0.681566104680,      0.748197274720,      0.838497950152,      0.934864065107,      1.061822302022,      1.240739959557,      1.358760561642,      1.536314038269,      1.700365884688,      1.981314875658,      2.780774015803,      2.811095358483,      2.944668435755,      3.160037742371,
+  FOCKB=    -21.105915351389,     -1.189545857877,     -1.077702952837,     -1.838327129395,     -0.697480257479,
+       0.977665703883,     -0.056752503926,      0.088646148043,      0.381901661083,      0.681566104680,      0.748197274720,      0.838497950152,      0.934864065107,      1.061822302022,      1.240739959557,      1.358760561642,      1.536314038269,      1.700365884688,      1.981314875658,      2.780774015803,      2.811095358483,      2.944668435755,      3.160037742371,
+ /
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diff --git a/test/H2O_UHF.FCIDUMP b/test/H2O_UHF.FCIDUMP
new file mode 100644
index 0000000..48944a1
--- /dev/null
+++ b/test/H2O_UHF.FCIDUMP
@@ -0,0 +1,153197 @@
+ &FCI NORB= 23,NELEC=  8,MS2= 0,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+  ISYM=1,
+  IUHF=1,
+  OCC=  4,  0,  0,  0,  0,  0,  0,  0,
+  CLOSED=  4,  0,  0,  0,  0,  0,  0,  0,
+  FOCKA=    -20.553046083017,     -1.334705148761,     -0.690789970713,     -0.569943771855,     -0.493458719249,
+       0.183794665598,      0.255371992045,      0.776169760514,      0.857511466158,      1.166102701225,      1.199647618758,      1.256244773942,      1.423924160117,      1.482093993770,      1.660169449140,      1.863985873387,      1.940236555608,      2.429316382393,      2.475801657063,      3.290813226619,      3.322664408152,      3.508055054302,      3.841593788712,
+  FOCKB=    -20.553046083017,     -1.334705148761,     -0.690789970713,     -0.569943771855,     -0.493458719249,
+       0.183794665598,      0.255371992045,      0.776169760514,      0.857511466158,      1.166102701225,      1.199647618758,      1.256244773942,      1.423924160117,      1.482093993770,      1.660169449140,      1.863985873387,      1.940236555608,      2.429316382393,      2.475801657063,      3.290813226619,      3.322664408152,      3.508055054302,      3.841593788712,
+ /
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+ -0.6671494656864327E-15  19   3   0   0
+ -0.6896138668889980E-01  19   4   0   0
+  0.2022273776565175E-15  19   5   0   0
+  0.7812493018895277E-16  19   6   0   0
+ -0.3525449382199629E-15  19   7   0   0
+  0.8291410846800196E-15  19   8   0   0
+  0.1333882511054761E-14  19   9   0   0
+  0.3549151774101000E-01  19  10   0   0
+ -0.1423496622658876E-14  19  11   0   0
+ -0.1022992849027876E-14  19  12   0   0
+ -0.1522393322517246E-13  19  13   0   0
+ -0.5969272678703368E+00  19  14   0   0
+  0.1533093281024856E-14  19  15   0   0
+  0.8903512689319022E-15  19  16   0   0
+  0.3519096623247477E-15  19  17   0   0
+  0.3073013035551585E-15  19  18   0   0
+ -0.1894294063901188E+01  19  19   0   0
+ -0.2174051173463185E-15  20   1   0   0
+ -0.7333577937602398E-15  20   2   0   0
+ -0.2988310840404111E-15  20   3   0   0
+  0.8170547571850761E-15  20   4   0   0
+  0.2588666041308962E-15  20   5   0   0
+  0.7489278320592067E-16  20   6   0   0
+ -0.8401114053191265E-15  20   7   0   0
+  0.6734537240923107E-15  20   8   0   0
+  0.6412048111683963E-15  20   9   0   0
+ -0.5345333550788034E-14  20  10   0   0
+  0.1510774986511303E-14  20  11   0   0
+  0.1400108899694373E-14  20  12   0   0
+ -0.5803177389948853E+00  20  13   0   0
+  0.1781907954523376E-13  20  14   0   0
+  0.7039018883375600E-15  20  15   0   0
+  0.1970179105184463E-14  20  16   0   0
+  0.1867946057499985E-14  20  17   0   0
+ -0.1648359349385285E-15  20  18   0   0
+ -0.2206568261442499E-14  20  19   0   0
+ -0.1888429304574062E+01  20  20   0   0
+  0.1336063612315480E-01  21   1   0   0
+ -0.1748601263784622E-14  21   2   0   0
+ -0.7040749436322602E-01  21   3   0   0
+ -0.3580262272269008E-15  21   4   0   0
+  0.1009429823309038E-01  21   5   0   0
+  0.4662936703425657E-14  21   6   0   0
+  0.5551115123125783E-14  21   7   0   0
+  0.1602906753885089E+00  21   8   0   0
+ -0.9573610729266829E-01  21   9   0   0
+  0.1820615901747343E-14  21  10   0   0
+ -0.6439293542825908E-14  21  11   0   0
+ -0.6247488483169639E+00  21  12   0   0
+ -0.1878723890755232E-14  21  13   0   0
+  0.1569583607492381E-14  21  14   0   0
+  0.2059792853273084E+00  21  15   0   0
+ -0.1774969060619469E-13  21  16   0   0
+ -0.5551115123125783E-14  21  17   0   0
+ -0.1436391869715781E-01  21  18   0   0
+  0.1559687847132081E-15  21  19   0   0
+  0.1153145887298178E-15  21  20   0   0
+ -0.1658722126296444E+01  21  21   0   0
+  0.6053544486719475E-01  22   1   0   0
+  0.2042810365310288E-13  22   2   0   0
+  0.1183983628409124E+00  22   3   0   0
+ -0.5836292696282774E-15  22   4   0   0
+ -0.2748808306278239E-01  22   5   0   0
+ -0.2042810365310288E-13  22   6   0   0
+  0.3741451592986778E-13  22   7   0   0
+ -0.2166994935440982E+00  22   8   0   0
+ -0.4998928722063981E+00  22   9   0   0
+  0.7364694777057713E-14  22  10   0   0
+ -0.3552713678800501E-13  22  11   0   0
+ -0.4823826575994605E-01  22  12   0   0
+ -0.9800099474913079E-15  22  13   0   0
+ -0.1511090452254421E-14  22  14   0   0
+ -0.4119655408115683E+00  22  15   0   0
+  0.4762856775641922E-13  22  16   0   0
+ -0.6883382752675971E-13  22  17   0   0
+ -0.3752046953379118E+00  22  18   0   0
+ -0.3578598858038227E-15  22  19   0   0
+ -0.3304202840581722E-15  22  20   0   0
+ -0.3515197186427899E-01  22  21   0   0
+ -0.1262509925003411E+01  22  22   0   0
+  0.7882583474838611E-14  23   1   0   0
+ -0.1935999867088665E+00  23   2   0   0
+  0.1132427485117660E-13  23   3   0   0
+ -0.3253386239141930E-15  23   4   0   0
+ -0.1776356839400250E-14  23   5   0   0
+  0.5832873274224859E-01  23   6   0   0
+ -0.4330650030773331E-01  23   7   0   0
+ -0.2287059430727822E-13  23   8   0   0
+ -0.3419486915845482E-13  23   9   0   0
+ -0.9906588411676234E-15  23  10   0   0
+  0.7130585824179096E+00  23  11   0   0
+  0.9992007221626409E-15  23  12   0   0
+  0.2330540072078380E-14  23  13   0   0
+  0.1107416698834718E-15  23  14   0   0
+  0.1154631945610163E-13  23  15   0   0
+  0.9651433282830790E-01  23  16   0   0
+  0.4026826144173929E+00  23  17   0   0
+ -0.5861977570020827E-13  23  18   0   0
+  0.2350111458423270E-15  23  19   0   0
+  0.3016518484510028E-14  23  20   0   0
+ -0.2220446049250313E-14  23  21   0   0
+ -0.2042810365310288E-13  23  22   0   0
+ -0.1020620385215591E+01  23  23   0   0
+  0.0000000000000000E+00   0   0   0   0
+ -0.5217139579667010E+02   0   0   0   0
diff --git a/test/df_hf.jl b/test/df_hf.jl
new file mode 100644
index 0000000..53072ec
--- /dev/null
+++ b/test/df_hf.jl
@@ -0,0 +1,47 @@
+using ElemCo
+
+@testset "DF-HF Closed-Shell Test" begin
+epsilon    =  1.e-6
+EHF_test   =      -76.02145513971418
+EMP2_test  =      -0.204723138509385
+EDCSD_test =      -0.219150244853825
+ESVDDCSD_test =   -0.220331906783324
+ESVDDCSD_ft_test =-0.219961375476643
+EUHF_test  =      -75.79199546193901
+
+xyz="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+EC = ElemCo.ECInfo(ms=ElemCo.MSys(xyz,basis))
+
+@opt scf direct=true
+@dfhf
+fcidump = "DF_HF_TEST.FCIDUMP"
+@opt int fcidump=fcidump
+@dfints
+
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
+@test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(EDCSD-EDCSD_test) < epsilon
+
+rm(fcidump)
+
+ESVDDCSD = @svdcc dcsd
+@test abs(ESVDDCSD-ESVDDCSD_test) < epsilon
+@opt cc use_full_t2=true
+ESVDDCSD_ft = @svdcc dcsd
+@test abs(ESVDDCSD_ft-ESVDDCSD_ft_test) < epsilon
+
+@opt scf direct=false
+@opt wf ms2=2
+EUHF = @dfuhf
+@test abs(EUHF-EUHF_test) < epsilon
+end
diff --git a/test/df_mcscf.jl b/test/df_mcscf.jl
new file mode 100644
index 0000000..42845e6
--- /dev/null
+++ b/test/df_mcscf.jl
@@ -0,0 +1,19 @@
+using ElemCo
+
+@testset "DF-MCSCF HIGH-SPIN OPEN SHELL Test" begin
+epsilon    =   1.e-6
+EMCSCF_test   = -75.39523234954376
+
+geometry="h2o.xyz"
+
+basis = Dict("ao"=>"cc-pVDZ",
+            "jkfit"=>"cc-pvtz-jkfit",
+            "mp2fit"=>"cc-pvdz-rifit")
+
+@opt wf ms2=2 charge=-2
+
+E,cMO =  ElemCo.dfmcscf(EC,direct=false)
+
+@test abs(E-EMCSCF_test) < epsilon
+
+end
diff --git a/test/df_uhf.jl b/test/df_uhf.jl
new file mode 100644
index 0000000..66c6476
--- /dev/null
+++ b/test/df_uhf.jl
@@ -0,0 +1,40 @@
+using ElemCo
+
+@testset "DF-HF Open-Shell Test" begin
+epsilon    =  1.e-6
+EUHF_test   =     -75.79199546194373
+EUDCSD_test =     -0.1866586054908987
+EUHF1_test  =     -75.63312357707606
+EUCCSD1_test =    -0.1706009099216159
+
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+let
+  @opt wf ms2=2
+  EUHF = @dfuhf
+  EHF, EMP2, EUDCSD = @cc udcsd
+  @test abs(EUHF-EUHF_test) < epsilon
+  @test abs(EUDCSD-EUDCSD_test) < epsilon
+end
+
+let
+  @opt wf charge=1 ms2=1
+  @opt scf direct=true
+  EUHF = @dfuhf 
+  fcidump = "DF_UHF_TEST.FCIDUMP"
+  @opt int fcidump=fcidump
+  @dfints 
+  EHF, EMP2, EUCCSD = @cc uccsd fcidump=fcidump
+  rm(fcidump)
+  @test abs(EUHF-EUHF1_test) < epsilon
+  @test abs(EUCCSD-EUCCSD1_test) < epsilon
+end
+
+end
diff --git a/test/h2o.jl b/test/h2o.jl
index 92d7f0e..2b8023c 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -1,76 +1,37 @@
-using ..eCo
-using Test
+using ElemCo
+using ElemCo.ECInfos
 
 @testset "H2O Closed-Shell Test" begin
 epsilon    =   1.e-6
 EHF_test   = -75.6457645933
 EMP2_test  =  -0.287815830908
-ECCSD_test =  -0.311496831457
+ECCSD_T_test =  -0.329259440500
+EΛCCSD_T_test = -0.326915143863 
 EDCSD_test =  -0.328754956597
+EDC_CCSDT_useT3_test = -0.330054209137
+EDC_CCSDT_test = -0.33024914396392
 
-EC = ECInfo()
-EC.fd = read_fcidump("test/H2O.FCIDUMP")
-# create scratch directory
-mkpath(EC.scr)
-EC.scr = mktempdir(EC.scr)
-norb = headvar(EC.fd, "NORB")
-nelec = headvar(EC.fd, "NELEC")
-occa = "-"
-occb = "-"
-EC.space['o'], EC.space['v'], EC.space['O'], EC.space['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-EC.space[':'] = 1:headvar(EC.fd,"NORB")
-
-SP(sp::Char) = EC.space[sp]
-
-closed_shell = (EC.space['o'] == EC.space['O'] && !EC.fd.uhf)
-
-addname=""
-if !closed_shell
-addname = "U"
-end
-
-# calculate fock matrix 
-if closed_shell
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
-EC.fockb = EC.fock
-EC.ϵob = EC.ϵo
-EC.ϵvb = EC.ϵv
-else
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
-EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
-end
+fcidump = joinpath(@__DIR__,"H2O.FCIDUMP")
 
-# calculate HF energy
-if closed_shell
-EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP('o')]) + EC.fd.int0
-else
-EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP('o')]) + sum(diag(integ1(EC.fd, SCβ))[SP('O')])) + EC.fd.int0
-end
+EC = ECInfo()
+EHF, EMP2, ECCSD, ET3 = ECdriver(EC, "ccsd(t)"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
 
-#calculate MP2
-EMp2, T2 = calc_MP2(EC)
-@test abs(EMp2-EMP2_test) < epsilon
-
-#calculate CCSD
-ecmethod = ECMethod("ccsd")
-dc = (ecmethod.theory == "DC")
-T1 = nothing
-if ecmethod.exclevel[1] == FullExc
-    T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-end
-ECCSD = calc_cc!(EC, T1, T2, dc)
-@test abs(ECCSD-ECCSD_test) < epsilon
+EHF, EMP2, ECCSD, ET3 = @cc λccsd(t)
+@test abs(ECCSD+ET3-EΛCCSD_T_test) < epsilon
 
-#calculate DCSD
-ecmethod = ECMethod("dcsd")
-dc = (ecmethod.theory == "DC")
-T1 = nothing
-if ecmethod.exclevel[1] == FullExc
-    T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-end
-EMp2, T2 = calc_MP2(EC)
-EDCSD = calc_cc!(EC, T1, T2, dc)
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
+@opt cholesky thr = 1.e-4
+@opt cc ampsvdtol = 1.e-2
+EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump="")
+@test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
+
+@opt cc calc_t3_for_decomposition = true
+EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump="")
+@test abs(EDC_CCSDT-EDC_CCSDT_useT3_test) < epsilon
+
 end
diff --git a/test/h2o.xyz b/test/h2o.xyz
new file mode 100644
index 0000000..a7b4b72
--- /dev/null
+++ b/test/h2o.xyz
@@ -0,0 +1,5 @@
+3
+
+O 0.000000000  0.0000000000000000 -0.06889149971593306
+H 0.000000000  0.7880107524860626  0.5467699746392954
+H 0.000000000 -0.7880107524860626  0.5467699746392954
diff --git a/test/h2o_anion_st1.jl b/test/h2o_anion_st1.jl
new file mode 100644
index 0000000..2acc65e
--- /dev/null
+++ b/test/h2o_anion_st1.jl
@@ -0,0 +1,23 @@
+using ElemCo
+
+@testset "H2O Open-Shell ST Test" begin
+epsilon    =   1.e-6
+EHF_test   = -76.150793582159
+EMP2_test  =  -0.073645765995
+ECCSD_test =  -0.086578672000
+EDCSD_test =  -0.087143018852
+
+fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP")
+
+@opt wf charge=-1
+@bohf
+@transform_ints biorthogonal
+EHF, EMP2, ECCSD = @cc ccsd
+@test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(ECCSD-ECCSD_test) < epsilon
+
+EHF, EMP2, EDCSD = @cc dcsd
+@test abs(EDCSD-EDCSD_test) < epsilon
+
+end
diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl
index a00a41f..6bf279c 100644
--- a/test/h2o_cation.jl
+++ b/test/h2o_cation.jl
@@ -1,76 +1,31 @@
-using ..eCo
-using Test
-
+using ElemCo
 @testset "H2O Open-Shell Test" begin
-epsilon    =    1.e-6
-EHF_test   =  -75.337282954481
-EMP2_test  =  -0.207727619864
-ECCSD_test =  -0.232320803220
-EDCSD_test =  -0.243223819179
-
-EC = ECInfo()
-EC.fd = read_fcidump("test/H2O_CATION.FCIDUMP")
-# create scratch directory
-mkpath(EC.scr)
-EC.scr = mktempdir(EC.scr)
-norb = headvar(EC.fd, "NORB")
-nelec = headvar(EC.fd, "NELEC")
-occa = "1-4"
-occb = "1-3"
-EC.space['o'], EC.space['v'], EC.space['O'], EC.space['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-EC.space[':'] = 1:headvar(EC.fd,"NORB")
-
-SP(sp::Char) = EC.space[sp]
-
-closed_shell = (EC.space['o'] == EC.space['O'] && !EC.fd.uhf)
-
-addname=""
-if !closed_shell
-addname = "U"
-end
-
-# calculate fock matrix 
-if closed_shell
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
-EC.fockb = EC.fock
-EC.ϵob = EC.ϵo
-EC.ϵvb = EC.ϵv
-else
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
-EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
-end
-
-# calculate HF energy
-if closed_shell
-EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP('o')]) + EC.fd.int0
-else
-EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP('o')]) + sum(diag(integ1(EC.fd, SCβ))[SP('O')])) + EC.fd.int0
-end
+epsilon    =      1.e-6
+EHF_test   =    -75.337282954481
+EMP2_test  =     -0.207727619864
+ECCD_test =      -0.213495204514
+ECCSD_test =     -0.232320803220
+EDCSD_test =     -0.243223819179
+ERDCSD_test =    -0.241910345272
+ECCSD_UHF_test = -0.168407943239
+
+fcidump = joinpath(@__DIR__,"H2O_CATION.FCIDUMP")
+
+EC = ElemCo.ECInfo()
+EHF, EMP2, ECCD = ECdriver(EC, "uccd"; fcidump)
+@test abs(ECCD-ECCD_test) < epsilon
+EHF, EMP2, ECCSD = ECdriver(EC, "uccsd"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(ECCSD-ECCSD_test) < epsilon
 
-#calculate MP2
-EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
-@test abs(EMp2-EMP2_test) < epsilon
-
-# #calculate CCSD
-# ecmethod = ECMethod("ccsd")
-# dc = (ecmethod.theory == "DC")
-# T1 = nothing
-# if ecmethod.exclevel[1] == FullExc
-#     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-# end
-# ECCSD = calc_cc!(EC, T1, T2, dc)
-# @test abs(ECCSD-ECCSD_test) < epsilon
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
+@test abs(EDCSD-EDCSD_test) < epsilon
 
-# #calculate DCSD
-# ecmethod = ECMethod("dcsd")
-# dc = (ecmethod.theory == "DC")
-# T1 = nothing
-# if ecmethod.exclevel[1] == FullExc
-#     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-# end
-# EMp2, T2 = calc_MP2(EC)
-# EDCSD = calc_cc!(EC, T1, T2, dc)
-# @test abs(EDCSD-EDCSD_test) < epsilon
+EHF, EMP2, ERDCSD = @cc rdcsd
+@test abs(ERDCSD-ERDCSD_test) < epsilon
 
+fcidump = joinpath(@__DIR__,"H2OP_UHF.FCIDUMP")
+EHF, EMP2, ECCSD = ECdriver(EC, "uccsd"; fcidump)
+@test abs(ECCSD-ECCSD_UHF_test) < epsilon
 end
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 402d206..f8c234a 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -1,80 +1,36 @@
-using ..eCo
-using Test
+using ElemCo
+using ElemCo.BOHF
 
 @testset "H2O Closed-Shell ST Test" begin
 epsilon    =   1.e-6
 EHF_test   = -76.298014304953
-EMp2_test  =  -0.069545740864
-ECCSD_test =  -0.082041632192
-EDCSD_test =  -0.082498102641
-
-EC = ECInfo()
-EC.fd = read_fcidump("test/H2O_ST1.FCIDUMP")
-# create scratch directory
-mkpath(EC.scr)
-EC.scr = mktempdir(EC.scr)
-norb = headvar(EC.fd, "NORB")
-nelec = headvar(EC.fd, "NELEC")
-occa = "-"
-occb = "-"
-EC.space['o'], EC.space['v'], EC.space['O'], EC.space['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-EC.space[':'] = 1:headvar(EC.fd,"NORB")
-
-SP(sp::Char) = EC.space[sp]
-
-closed_shell = (EC.space['o'] == EC.space['O'] && !EC.fd.uhf)
-
-addname=""
-if !closed_shell
-addname = "U"
-end
-
-# calculate fock matrix 
-if closed_shell
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
-EC.fockb = EC.fock
-EC.ϵob = EC.ϵo
-EC.ϵvb = EC.ϵv
-else
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
-EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
-end
-
-# calculate HF energy
-if closed_shell
-EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP('o')]) + EC.fd.int0
-else
-EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP('o')]) + sum(diag(integ1(EC.fd, SCβ))[SP('O')])) + EC.fd.int0
-end
-# println("EHF: ", EHF)
-# println("EHF_test: ", EHF_test)
-@test abs(EHF-EHF_test) < epsilon
-
-#calculate MP2
-EMp2,T2 = calc_MP2(EC)
-# println("EMp2: ", EMp2)
-# println("EMp2_test: ", EMp2_test)
-@test abs(EMp2-EMp2_test) < epsilon
-
-#calculate CCSD
-ecmethod = ECMethod("ccsd")
-dc = (ecmethod.theory == "DC")
-T1 = nothing
-if ecmethod.exclevel[1] == FullExc
-    T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-end
-ECCSD = calc_cc!(EC, T1, T2, dc)
-@test abs(ECCSD-ECCSD_test) < epsilon
-
-#calculate DCSD
-ecmethod = ECMethod("dcsd")
-dc = (ecmethod.theory == "DC")
-T1 = nothing
-if ecmethod.exclevel[1] == FullExc
-    T1 = zeros(size(SP('v'),1),size(SP('o'),1))
+EMP2_test  =  -0.069545740864
+ccmethods = ["ccsd", "dcsd"]
+ECC_test =  [-0.082041632192, -0.082498102641]
+EBODCSD_test =  -0.0852347071335213
+EBODCSDfc_test =  -0.08583428759404194
+
+fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP")
+
+@ECinit
+for (ime,method) in enumerate(ccmethods)
+  EHF, EMP2, ECC = @cc method 
+  @test abs(EHF-EHF_test) < epsilon
+  @test abs(EMP2-EMP2_test) < epsilon
+  @test abs(ECC-ECC_test[ime]) < epsilon
 end
-EMp2, T2 = calc_MP2(EC)
-EDCSD = calc_cc!(EC, T1, T2, dc)
-@test abs(EDCSD-EDCSD_test) < epsilon
 
+#EC.fd = read_fcidump(fcidump)
+EBOHF = bohf(EC)
+CMOr = @loadfile EC.options.wf.orb
+CMOl = @loadfile EC.options.wf.orb*EC.options.wf.left
+ElemCo.transform_fcidump(EC.fd, CMOl, CMOr)
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
+@test abs(EBOHF-EHF) < epsilon
+@test abs(EDCSD-EBODCSD_test) < epsilon
+
+@freeze_orbs [1]
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
+@test abs(EBOHF-EHF) < epsilon
+@test abs(EDCSD-EBODCSDfc_test) < epsilon
 end
diff --git a/test/h2o_triplet.jl b/test/h2o_triplet.jl
new file mode 100644
index 0000000..509abad
--- /dev/null
+++ b/test/h2o_triplet.jl
@@ -0,0 +1,25 @@
+using ElemCo
+
+@testset "H2O Triplet Open-Shell Test" begin
+epsilon    =   1.e-6
+EHF_test   = -75.62407982361415
+EMP2_test  =  -0.22401008330020
+EUCCSD_test = -0.27656151568706
+ERCCSD_test = -0.27614920708496
+ERDCSD_test = -0.28995913689122
+
+fcidump = joinpath(@__DIR__,"H2O.FCIDUMP")
+
+@opt wf ms2=2
+EHF, EMP2, EUCCSD = @cc uccsd
+@test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(EUCCSD-EUCCSD_test) < epsilon
+
+EHF, EMP2, ERCCSD = @cc rccsd
+@test abs(ERCCSD-ERCCSD_test) < epsilon
+
+EHF, EMP2, ERDCSD = @cc rdcsd
+@test abs(ERDCSD-ERDCSD_test) < epsilon
+
+end
diff --git a/test/runtests.jl b/test/runtests.jl
new file mode 100644
index 0000000..c489546
--- /dev/null
+++ b/test/runtests.jl
@@ -0,0 +1,44 @@
+using Test
+
+# choose what to test with `Pkg.test("ElemCo", test_args=["h2o","df_hf","all"])``
+# or `$ julia runtests.jl h2o df_hf all`
+
+runall = length(ARGS) == 0 || "all" in ARGS
+if runall
+    println("Running ALL tests")
+else
+    println("Running only $ARGS")
+end
+
+@testset verbose = true "FCIDUMP Calculations" begin
+
+tests = ["h2o", "h2o_st1", "h2o_cation", "h2o_anion_st1", "h2o_triplet", "2d_cc"]
+for test in tests
+  if runall || test in ARGS
+    include(test*".jl")
+  end
+end
+
+end
+
+@testset verbose = true "DF Calculations" begin
+
+tests = ["df_hf", "df_uhf", "df_mcscf"]
+for test in tests
+  if runall || test in ARGS
+    include(test*".jl")
+  end
+end
+
+end
+
+@testset verbose = true "Unit tests" begin
+
+tests = ["unit_tests"]
+for test in tests
+  if runall || test in ARGS
+    include(test*".jl")
+  end
+end
+
+end
diff --git a/test/unit_tests.jl b/test/unit_tests.jl
new file mode 100644
index 0000000..81ee113
--- /dev/null
+++ b/test/unit_tests.jl
@@ -0,0 +1,16 @@
+@testset "parse_orbstring" begin
+
+orbs = "-3.1+-2.2+1.3"
+orbsym = [1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+ 1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,
+ 2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,
+ 3,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4]
+orbs_ref = [1,2,3,53,54,82]
+@test parse_orbstring(orbs;orbsym) == orbs_ref
+
+orbs = "-5+7-9"
+orbsym = [1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+ 1,1,1,1,1,1,1]
+orbs_ref = [1,2,3,4,5,7,8,9]
+@test parse_orbstring(orbs;orbsym) == orbs_ref
+end