vibeqc.loewdin_charges¶
- vibeqc.loewdin_charges(result, basis, molecule)[source]¶
Löwdin (symmetric-orthogonalization) atomic partial charges.
The spin-summed AO density is transformed to the global symmetric- orthogonalized basis before its diagonal is partitioned by atom:
q_A = Z_A - sum_{mu in A} (S^{1/2} P S^{1/2})_mu,mu
A block-diagonal, per-atom basis transformation cannot define this population: the per-atom trace of the correspondingly transformed
P Sproduct is invariant and therefore reduces exactly to Mulliken charges.- Parameters:
basis (vibeqc._vibeqc_core.BasisSet)
molecule (vibeqc._vibeqc_core.Molecule)
- Return type: