vibeqc.loewdin_charges¶

vibeqc.loewdin_charges(result, basis, molecule)[source]¶

Löwdin (symmetric orthogonalisation) atomic partial charges:

q_A = Z_A − Σ_{μ ∈ A} (S^{1/2} · P · S^{1/2})_μμ.

Compared to Mulliken this partitions the off-diagonal overlap equally between the two AOs involved — less basis-sensitive in practice.

Parameters:

Return type:

ndarray