
Property¶
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property
(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 cc2 | 2nd-order approximate CCSD | RHF | dipole, quadrupole, polarizability, rotation, roa ccsd Coupled cluster singles and doubles (CCSD) RHF dipole, quadrupole, polarizability, rotation, roa df-mp2 MP2 with density fitting RHF dipole, quadrupole, mulliken_charges, no_occupations 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’, etc... Configuration interaction RHF/ROHF dipole, quadrupole, transition_dipole, transition_quadrupole ‘fci’ Full configuration interaction RHF/ROHF dipole, quadrupole, 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) –
[]
||
['rotation', 'polarizability', 'oscillator_strength', 'roa']
|| etc.Indicates which properties should be computed.
- molecule (molecule) –
h2o
|| etc.The target molecule, if not the last molecule defined.
Examples: >>> # [1] Optical rotation calculation >>> property('cc2', properties=['rotation'])