cclib
  • Overview
  • How to install
  • How to parse and write
  • Parsed data (version 1.8.1)
  • Parsed data notes
  • Calculation methods
  • Bridges to other packages
  • Development
  • Development parsed data
  • Changelog
cclib
  • Index
  • Edit on GitHub

Index

B | D | E | G | M | P | T

B

  • basis sets
    • gbasis (attribute)
    • nbasis (attribute)
    • nmo (attribute)
  • bridge
    • horton
    • module

D

  • data_notes
    • module
  • development
    • changelog

E

  • energy
    • ccenergies (attribute)
    • mpenergies (attribute)

G

  • geometry optimisation
    • geotargets (attribute)
  • geomtry optimisation
    • geovalues (attribute)

M

  • methods
    • Accessing additional methods through bridge
    • Bader's QTAIM
    • Bickelhaupt Population Analysis
    • C squared population analysis (CSPA)
    • DDEC6
    • Hirshfeld Population Analysis
    • Löwdin Population Analysis
    • module
    • Mulliken population analysis (MPA)
  • module
    • bridge
    • data_notes
    • methods
  • molecular orbitals
    • homos (attribute)
    • mocoeffs (attribute)
    • moenergies (attribute)
    • mosyms (attribute)

P

  • properties
    • atomcharges (attribute)
    • moments (attribute)

T

  • testing
    • regressions
    • unit tests, [1]

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