Table of Contents
- Overview
- How to install
- How to parse and write
- Parsed data (version 1.8.1)
- Parsed data notes
- aonames
- aooverlaps
- atombasis
- atomcharges
- atomcoords
- atommasses
- atomnos
- atomspins
- ccenergies
- charge
- coreelectrons
- dispersionenergies
- etenergies
- etoscs
- etsecs
- etsyms
- fonames
- fooverlaps
- gbasis
- geotargets
- geovalues
- grads
- hessian
- homos
- metadata
- mocoeffs
- moenergies
- moments
- mosyms
- mpenergies
- mult
- natom
- nbasis
- nmo
- nmrtensors
- optdone
- optstatus
- scancoords
- scanenergies
- scannames
- scanparm
- scfenergies
- scftargets
- scfvalues
- vibdisps
- vibfconsts
- vibrmasses
- Calculation methods
- C squared population analysis (CSPA)
- Mulliken population analysis (MPA)
- Löwdin Population Analysis
- Bickelhaupt Population Analysis
- Density Matrix calculation
- Mayer’s Bond Orders
- Charge Decomposition Analysis
- Bader’s QTAIM
- DDEC6
- Hirshfeld Population Analysis
- Nuclear Properties
- Accessing additional methods through bridge
- Bridges to other packages
- Development
- Development parsed data
- Changelog
- Changes in cclib-1.8.1
- Changes in cclib-1.8
- Changes in cclib-1.7.2
- Changes in cclib-1.7.1
- Changes in cclib-1.7
- Changes in cclib-1.6.4
- Changes in cclib-1.6.3
- Changes in cclib-1.6.2
- Changes in cclib-1.6.1
- Changes in cclib-1.6
- Changes in cclib-1.5.3
- Changes in cclib-1.5.2
- Changes in cclib-1.5.1
- Changes in cclib-1.5
- Changes in cclib-1.4.1
- Changes in cclib-1.4
- Changes in cclib-1.3.2
- Changes in cclib-1.3.1
- Changes in cclib-1.3
- Changes in cclib-1.2
- Changes in cclib-1.1
- Changes in cclib-1.0.1
- Changes in cclib-1.0
- Changes in cclib-0.9
- Changes in cclib-0.8
- Changes in cclib-0.7
- Changes in cclib-0.6.1
- Changes in cclib-0.6.0
- Changes in cclib-0.6b
- Changes in cclib-0.5