Software supporting NWChem

While we have done our best to compile an exhaustive list of software using NWChem, we might have missed packages and/or incorrectly described some software features. Please use the Github Issue feature to provide feedback on this page content.

User interface software

ECCE Extensible Computational Chemistry Environment https://github.com/FriendsofECCE/ECCE ¹
EMSL Arrows Evolution of Chemical and Materials Computation https://nwchemgit.github.io/EMSL_Arrows.html
Avogadro reads cube files, generates NWChem input files, analyzes output files (including frequencies) http://avogadro.cc
WebMO World Wide Web-based interface to computational chemistry packages https://www.webmo.net/ ²
Jmol analyzes output and cube files http://wiki.jmol.org/index.php/NWChem
Scienomics MAPS platform has a NWChem Plugin that will allow users to easily create NWChem input files. Since MAPS platform also has complex builders available, users can create complex models and then submit NWChem simulations to HPCs. MAPS also allows easy analysis of NWChem output files https://www.scienomics.com/maps-platform/simulate/quantum/nwchem-plugin/
CULGI computational platform https://www.culgi.com/software/features-quantum-chemistry/
Chemcraft http://www.chemcraftprog.com
ASE Atomic Simulation Environment http://wiki.fysik.dtu.dk/ase
Ascalaph http://www.biomolecular-modeling.com/Ascalaph/index.html
MoCalc2012 http://mocalc2012.sourceforge.net/
Chemissian http://www.chemissian.com/
Gausssum a GUI application that can analyze the output since version 3.0 using the cclib library http://gausssum.sf.net
OpenDFT is a free and open source software that brings cutting edge solid state research to the people https://github.com/JannickWeisshaupt/OpenDFT

Codes using NWChem wavefunctions and/or post-processing NWChem output files

KiSThelP predicts thermodynamic properties and rate constants from NWChem results http://kisthelp.univ-reims.fr/
Fiesta is a Gaussian-basis GW and Bethe-Salpeter code http://perso.neel.cnrs.fr/xavier.blase/fiesta/
JANPA performs Natural Population Analysis http://janpa.sf.net
CamCASP Cambridge package for Calculation of Anisotropic Site Properties https://gitlab.com/anthonyjs/camcasp https://app.ph.qmul.ac.uk/wiki/ajm:camcasp:start
ChemShell is a computational chemistry environment for standard quantum chemical or force field calculations https://www.chemshell.org
PUPIL allows developers to perform multi-scale simulations http://pupil.sf.net
LICHEM interfaces between QM and MM software http://github.com/kratman/LICHEM_QMMM
VENUS interfaces NWChem with chemical dynamics http://hase-group.ttu.edu/venus.html https://www.sciencedirect.com/science/article/pii/S0010465513004049
VOTCA-XTP is a GW-BSE code to calculate excited state properties http://www.votca.org
DP4-AI integrates NMR-AI, software for automatic processing, assignment and visualisation of raw NMR data https://github.com/KristapsE/DP4-AI
Fafoom Flexible algorithm for optimization of molecules https://github.com/adrianasupady/fafoom
Pymatgen Python Materials Genomics open-source Python library for materials analysis http://pymatgen.org
PVSCF A parallel vibrational self-consistent field program http://pvscf.org
ResLibCal A tool to compute triple-axis neutron spectrometer resolution http://ifit.mccode.org/Applications/ResLibCal/doc/ResLibCal.html
SMFA General program package for performing quantum chemistry calculations on large molecules using an energy-based fragmentation approach https://github.com/mickcollins/SMFAPAC
OCLIMAX Free program for simulation of inelastic neutron scattering https://sites.google.com/site/ornliceman/download
Artaios A code for calculating spin-dependent electron transport properties for molecular junctions in the coherent tunneling regime https://www.chemie.uni-hamburg.de/institute/ac/arbeitsgruppen/herrmann/software/artaios.html
Cuby A computational chemistry framework that provides access to various computational methods available in different software package http://cuby.molecular.cz/?page=Interfaces
autoDIAS A python tool for an automated Distortion/Interaction Activation Strain Analysis https://github.com/dsvatunek/autoDIAS
PolyParGen provides OPLS-AA and Amber force field parameters for polymers or large molecules http://polypargen.com
BiKi Life Sciences is a suite for Molecular Dynamics and related methods in Drug Discovery http://www.bikitech.com/products/
Shermo is a general code for calculating molecular thermodynamic properties http://sobereva.com/soft/shermo/
QCengine is a program executor and IO standardizer for quantum chemistry.https://github.com/MolSSI/QCEngine
AiiDA plugin for NWChem AiiDA is a Python infrastructure to deal with complex scientific workflows https://aiida-nwchem.readthedocs.io/
cclib is a Python library for parsing and interpreting the results of computational chemistry packages https://cclib.github.io/
CHARMM can perform combined Quantum Mechanical and Molecular Mechanics simulations using NWChem https://www.charmm.org/charmm/documentation/by-version/c42b1/params/doc/nwchem/
kMap is a program for simulation and data analysis in photoemission tomography https://github.com/brands-d/kMap
QMCube is a Python suite focused on multiscale QM/MM simulations of biological systems https://github.com/sergio-marti/qm3
autodE is a Python module designed for the automated generation of reaction profiles https://duartegroup.github.io/autodE
GoodVibes is a Python program to compute thermochemical data from electronic structure calculations https://github.com/bobbypaton/GoodVibes
ChemDyME is a Kinetically Steered, Automated Mechanism Generation Through Combined Molecular Dynamics and Master Equation Calculations https://github.com/RobinShannon/ChemDyME
xtbdft is a wrapper script for multi-level molecular modelling powered by CREST/GFN2-XTB and NWChem (DFT) https://github.com/sibo/xtbdft
OctaDist is an inorganic chemistry and crystallography program for computing the distortion parameters in coordination complexes https://octadist.github.io