prop

psi4.driver.prop(*args, **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] Optical rotation calculation
>>> properties('cc2', properties=['rotation'])