vibeqc.loewdin_charges¶
- vibeqc.loewdin_charges(result, basis, molecule)[source]¶
Atom-block Löwdin atomic partial charges.
A raw global
diag(S^{1/2} P S^{1/2})sum labels each globally orthogonalized AO by the original atom. On flexible contracted bases this global AO mixing can wash chemically polar molecules nearly neutral. Vibe’s reported Löwdin charge therefore first performs a symmetric orthogonalization within each atom’s AO block, then evaluates the same atom-partitioned population in that atom-preserving basis.The convention preserves total charge, keeps the atom partition stable as the number of functions per atom grows, and avoids the def2-SVP collapse seen with the globally mixed AO-label trace.
- Parameters:
basis (vibeqc._vibeqc_core.BasisSet)
molecule (vibeqc._vibeqc_core.Molecule)
- Return type: