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
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'])