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property(name[, properties, molecule])[source]

Function to compute various properties.

Aliases :prop()
Returns:(float) Total electronic energy in Hartrees.


Some features are not yet implemented. Buy a developer a coffee.

  • This function at present handles property functions only for CC methods. Consult the keywords sections for other modules for further property capabilities.
  • Check that energy is actually being returned.
  • Check if some PSI variables ought to be set.
name calls method
scf Self-consistent field method(s)
cc2 2nd-order approximate CCSD
ccsd coupled cluster singles and doubles (CCSD)
eom-cc2 2nd-order approximate EOM-CCSD
eom-ccsd equation-of-motion coupled cluster singles and doubles (EOM-CCSD)
  • name (string) –

    'ccsd' || etc.

    First argument, usually unlabeled. Indicates the computational method to be applied to the system.

  • properties (array of strings) –

    \Rightarrow [] \Leftarrow || ['rotation', 'polarizability', 'oscillator_strength', 'roa'] || etc.

    Indicates which properties should be computed.

  • molecule (molecule) –

    h2o || etc.

    The target molecule, if not the last molecule defined.

Examples :
>>> # [1] Optical rotation calculation
>>> property('cc2', properties=['rotation'])

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