property(name[, properties, molecule])¶
Function to compute various properties.
Aliases: prop() Returns: none.
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 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 Parameters:
- name (string) –
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. Defaults to dipole and quadrupole.
- molecule (molecule) –
The target molecule, if not the last molecule defined.
>>> #  Optical rotation calculation >>> property('cc2', properties=['rotation'])