Property

psi4.properties(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

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 | RHF/UHF
MP perturbation theory |

Listed here Density fitted only

omp3 | orbital-optimized third-order | RHF/UHF
MP perturbation theory |

Listed here Density fitted only

omp2.5 | orbital-optimized MP2.5 | RHF/UHF

Listed here Density fitted only

olccd | orbital optimized LCCD | RHF/UHF | Listed here
[manual] | | 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 (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'])