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
dct	density cumulant (functional) theory [manual]	RHF/UHF	Listed here
omp2	orbital-optimized second-order MP perturbation theory [manual]	RHF/UHF	Listed here Density fitted only
omp3	orbital-optimized third-order MP perturbation theory [manual]	RHF/UHF	Listed here Density fitted only
omp2.5	orbital-optimized MP2.5 [manual]	RHF/UHF	Listed here Density fitted only
olccd	orbital optimized LCCD [manual]	RHF/UHF	Listed here Density fitted only
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
adc(0), adc(1), …, adc(3), cvs-adc(0), … cvs-adc(3)	Algebraic-diagrammatic construction methods [manual]	RHF/UHF	dipole, transition_dipole, oscillator_strength, rotational_strength

Parameters

• name (str) –

  'ccsd' || etc.

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

• properties (List[str]) –

  \(\Rightarrow\) [] \(\Leftarrow\) || ['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'])