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Property

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

Function to compute various properties.

Aliases:prop()
Returns:none.

Caution

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

  • This function at present has a limited functionality. Consult the keywords sections of other modules for further property capabilities.
Name Calls Method Reference Supported Properties
scf Self-consistent field method(s) RHF/ROHF/UHF Listed here
hf | HF Self-consistent field method(s) | RHF/ROHF/UHF | Listed here
cc2 | 2nd-order approximate CCSD | RHF | dipole, quadrupole, polarizability, rotation, roa
ccsd Coupled cluster singles and doubles (CCSD) RHF dipole, quadrupole, polarizability, rotation, roa
df-mp2 MP2 with density fitting RHF dipole, quadrupole, mulliken_charges, no_occupations
eom-cc2 2nd-order approximate EOM-CCSD RHF oscillator_strength, rotational_strength
eom-ccsd Equation-of-motion CCSD (EOM-CCSD) RHF oscillator_strength, rotational_strength
‘cisd’, ‘cisdt’, ‘cisdt’, ‘cisdtq’, ‘ci5’, etc... Configuration interaction RHF/ROHF dipole, quadrupole, transition_dipole, transition_quadrupole
‘fci’ Full configuration interaction RHF/ROHF dipole, quadrupole, transition_dipole, transition_quadrupole
Parameters:
  • 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'])