tequila.quantumchemistry.QuantumChemistryPsi4.orbital_energies

QuantumChemistryPsi4.orbital_energies(irrep: Union[int, str] = None, beta: bool = False, wfn=None)

Returns orbital energies of a given irrep or all orbital energies of all irreps (default)

Parameters

• irrep (int or str :) – int: specify the irrep by number (in cotton ordering) str: specify the irrep by name (like ‘A1’) specify from which irrep you want the orbital energies psi4 orders irreps in ‘Cotton ordering’ http://www.psicode.org/psi4manual/master/psithonmol.html#table-irrepordering

• beta (bool : (Default value=False)) – get the beta electrons

Returns

Return type

list or orbital energies