quemb.molbe.mbe.BE.localize

BE.localize(lo_method, iao_valence_basis='sto-3g', hstack=False, pop_method=None, init_guess=None, valence_only=False, nosave=False)

Molecular orbital localization

Performs molecular orbital localization computations. For large basis, IAO is recommended augmented with PAO orbitals.

Parameters:

• lo_method (str) – Localization method in quantum chemistry. ‘lowdin’, ‘boys’, and ‘iao’ are supported.

• iao_valence_basis (str) – Name of minimal basis set for IAO scheme. ‘sto-3g’ suffice for most cases.

• valence_only (bool) – If this option is set to True, all calculation will be performed in the valence basis in the IAO partitioning. This is an experimental feature.