quemb.molbe.lo.get_xovlp

quemb.molbe.lo.get_xovlp(mol, basis='sto-3g')

Gets set of valence orbitals based on smaller (should be minimal) basis

Parameters:

  • mol (Mole) – just need it for the working basis

  • basis (str) – the IAO basis, Knizia recommended ‘minao’

Return type:

tuple[ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]], ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]]]

Returns:

  • S12 (numpy.ndarray) – Overlap of two basis sets

  • S22 (numpy.ndarray) – Overlap in new basis set