psi4.driver.prop

psi4.driver.prop(name, **kwargs)

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
mp2 MP2 with density fitting only (mp2_type df) RHF Listed here
cc2 2nd-order approximate CCSD RHF dipole, quadrupole, polarizability, rotation, roa_tensor
ccsd Coupled cluster singles and doubles (CCSD) RHF dipole, quadrupole, polarizability, rotation, roa_tensor
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, ..., fci Configuration interaction RHF/ROHF Listed here, transition_dipole, transition_quadrupole
casscf, rasscf Multi-configurational SCF RHF/ROHF Listed here, 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. Defaults to dipole and quadrupole.

  • molecule (molecule) –

    h2o || etc.

    The target molecule, if not the last molecule defined.
Examples: 
1
2
>>> # [1] Optical rotation calculation
>>> property('cc2', properties=['rotation'])