vibeqc.mulliken_charges¶
- vibeqc.mulliken_charges(result, basis, molecule)[source]¶
Mulliken atomic partial charges q_A = Z_A - S_{mu in A} (P.S)_mumu.
Returns a 1-D array of length
n_atoms. Charges sum to the total molecular charge (molecule.charge) to machine precision. The overall partition is AO-basis-dependent; Mulliken is sensitive to diffuse functions and should be used for trend analysis rather than for quantitative charge assignment.- Parameters:
basis (vibeqc._vibeqc_core.BasisSet)
molecule (vibeqc._vibeqc_core.Molecule)
- Return type: