properties¶
- psi4.driver.properties(*args, **kwargs)[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 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'])