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_toc.yml
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# Table of content
# Learn more at https://jupyterbook.org/customize/toc.html
#
format: jb-book
root: docs/title
parts:
- caption:
chapters:
- file: docs/intro
sections:
- file: docs/install
- file: docs/basics_notebook
- file: docs/units_notation
- caption: Electronic ground states
chapters:
- file: docs/elec_struct/elstruct_gen
sections:
- file: docs/elec_struct/orbitals
- file: docs/elec_struct/slater
- file: docs/elec_struct/operators
- file: docs/elec_struct/reduced_density
- file: docs/elec_struct/natural_orbitals
- file: docs/elec_struct/integrals
- file: docs/elec_struct/spin
- file: docs/elec_struct/correlation
- file: docs/elec_struct/dispersion
- file: docs/elec_struct/pt
- file: docs/elec_struct/second_quant
- file: docs/elec_struct/group_theory
- file: docs/elec_struct/wft
sections:
- file: docs/elec_struct/hartree-fock
sections:
- file: docs/elec_struct/hf_theory
- file: docs/elec_struct/fock_diagonalize
- file: docs/elec_struct/hf_scf
- file: docs/elec_struct/hf_example
- file: docs/elec_struct/mp2
- file: docs/elec_struct/ci
- file: docs/elec_struct/wft_exercises
- file: docs/elec_struct/dft
sections:
- file: docs/elec_struct/hohenberg
- file: docs/elec_struct/kohn-sham
- file: docs/elec_struct/kernel_int
- file: docs/elec_struct/dft_scf
- file: docs/elec_struct/dft_prop
- file: docs/elec_struct/available_xcfun
- file: docs/elec_struct/multiref
sections:
- file: docs/elec_struct/mcscf
- file: docs/elec_struct/mcpdft
- caption: Molecular structure and dynamics
chapters:
- file: docs/mol_struct/molstruct_gen
sections:
- file: docs/mol_struct/coordinates
- file: docs/mol_struct/symmetry
- file: docs/mol_struct/tst
- file: docs/mol_struct/opt_struct
- file: docs/mol_struct/gradients
sections:
- file: docs/mol_struct/energy_grad
- file: docs/mol_struct/property_grad
- file: docs/mol_struct/hessians_vib
sections:
- file: docs/mol_struct/hessians
- file: docs/mol_struct/vibrations
- file: docs/mol_struct/opt
sections:
- file: docs/mol_struct/opt_gs
- file: docs/mol_struct/opt_constrained
- file: docs/mol_struct/conformer
- file: docs/mol_struct/tst_gen
- file: docs/mol_struct/impes
sections:
- file: docs/mol_struct/impes_calc
- file: docs/mol_struct/md
sections:
- file: docs/mol_struct/forcefields
- file: docs/mol_struct/reparameterize
- file: docs/mol_struct/md_setup
- file: docs/mol_struct/md_run
# - file: docs/mol_struct/md_biased
- caption: Spectra and properties
chapters:
- file: docs/spec_prop/spectra_aspects
sections:
- file: docs/spec_prop/resp_external
- file: docs/spec_prop/mol_prop
sections:
- file: docs/spec_prop/first_order
- file: docs/spec_prop/linear_resp
- file: docs/spec_prop/quad_resp
- file: docs/spec_prop/cubic_resp
- file: docs/spec_prop/elec_nuc
sections:
- file: docs/spec_prop/rovib
- file: docs/spec_prop/dipole_equiv
- file: docs/spec_prop/finite_field
- file: docs/spec_prop/nto
- file: docs/spec_prop/selection_rules
- file: docs/spec_prop/excoupl
sections:
- file: docs/spec_prop/excoupl_impl
- file: docs/spec_prop/expt_theory
sections:
- file: docs/spec_prop/uv_vis
sections:
- file: docs/spec_prop/opa
- file: docs/spec_prop/tpa
- file: docs/spec_prop/optact
sections:
- file: docs/spec_prop/ecd
- file: docs/spec_prop/or
- file: docs/spec_prop/tpcd
- file: docs/spec_prop/tpor
- file: docs/spec_prop/more_optact
- file: docs/spec_prop/wavefunction
sections:
- file: docs/spec_prop/hf
sections:
- file: docs/spec_prop/orb_rot
- file: docs/spec_prop/kappa_expansion
- file: docs/spec_prop/orb_param_field
- file: docs/spec_prop/hf_param_energy
- file: docs/spec_prop/hf_quasienergy
- file: docs/spec_prop/ci
- file: docs/spec_prop/adc
sections:
- file: docs/spec_prop/adc_pp
- file: docs/spec_prop/adc_isr
- file: docs/spec_prop/adc_cvs
- file: docs/spec_prop/adc_hpc
- file: docs/spec_prop/adc_exercises_new
- file: docs/spec_prop/tddft
sections:
- file: docs/spec_prop/tddft_foundation
sections:
- file: docs/spec_prop/tddft_quasienergy
- file: docs/spec_prop/tddft_linear_response
sections:
- file: docs/spec_prop/tddft_lr_theory
- file: docs/spec_prop/tddft_lr_implementation
- file: docs/spec_prop/tddft_excited_states
sections:
- file: docs/spec_prop/tddft_rpa
- file: docs/spec_prop/tddft_tda
- file: docs/spec_prop/tddft_cvs
- file: docs/spec_prop/tddft_triplet_inst
- file: docs/spec_prop/tddft_spin_flip
- file: docs/spec_prop/tddft_charge_transfer
- file: docs/spec_prop/mr_response
sections:
- file: docs/spec_prop/sa_mcscf
- file: docs/spec_prop/mclr
- file: docs/spec_prop/mr_exercises
- caption: Environment
chapters:
- file: docs/env/localprop
sections:
- file: docs/env/esp
- file: docs/env/chelpg
- file: docs/env/resp
- file: docs/env/loprop
- file: docs/env/embedding
sections:
- file: docs/env/nonpol_emb
- file: docs/env/pol_emb
- caption: Visualization
chapters:
- file: docs/visualize/mol_struct
sections:
- file: docs/visualize/struct_vis
- file: docs/visualize/md_vis
- file: docs/visualize/opt_vib_vis
- file: docs/visualize/elec_struct
sections:
- file: docs/visualize/orb_vis
- file: docs/visualize/spec_prop
sections:
- file: docs/visualize/exc_vis
- file: docs/visualize/broadening
- caption: Tutorials and workflows
chapters:
- file: docs/tutorials/workflow
sections:
- file: docs/tutorials/wf_build
- file: docs/tutorials/wf_struct
- file: docs/tutorials/wf_scf
- file: docs/tutorials/wf_construct
sections:
- file: docs/tutorials/wf_methane
- file: docs/tutorials/wf_gwp
- file: docs/tutorials/wf_spectra
- file: docs/tutorials/uv_vis
sections:
- file: docs/tutorials/uv_vis_absorption
- file: docs/tutorials/uv_vis_fluorescence
- file: docs/tutorials/uv_vis_analysis
- file: docs/tutorials/uv_vis_rec
- file: docs/tutorials/uv_vis_exercises
- file: docs/tutorials/vib_ir
sections:
- file: docs/tutorials/vib_ir_calc
- file: docs/tutorials/vib_ir_raman
- file: docs/tutorials/vib_ir_exercises
- file: docs/tutorials/openshells
sections:
- file: docs/tutorials/rest_unrest
- file: docs/tutorials/correlation
- file: docs/tutorials/xray
sections:
- file: docs/tutorials/xray_calc
- file: docs/tutorials/xray_analysis
- file: docs/tutorials/xray_aspects
- file: docs/tutorials/dire_xps
- file: docs/tutorials/xray_large
- file: docs/tutorials/xray_nonstandard
- file: docs/tutorials/xray_rec
- file: docs/tutorials/xray_exercises
- file: docs/tutorials/xray_cheatsheet
# - file: docs/tutorials/dich
# - file: docs/tutorials/mag
# - file: docs/tutorials/react
# - file: docs/tutorials/tm
- file: docs/tutorials/colab
- caption: Bibliography
chapters:
- file: docs/cite
- file: docs/refs