friendzone.nwx2molssi.basis_set_conversions

Functions

qc_basis2ao_basis_set(qc_mol, qc_basis)

Converts a QCElemental inline BasisSet into a Chemist AOBasisSetD.

Module Contents

friendzone.nwx2molssi.basis_set_conversions.qc_basis2ao_basis_set(qc_mol, qc_basis)

Converts a QCElemental inline BasisSet into a Chemist AOBasisSetD.

Parameters:

• qc_mol (qcelemental.models.v2.Molecule) – The molecule the basis set is defined for. Used to map each atom to its center data (via qc_basis.atom_map) and to its Cartesian coordinates.

• qc_basis (qcelemental.models.v2.BasisSet) – The inline basis set description to convert. A basis set specified only by name (a bare string) is not supported by this function; resolve it to an inline qcelemental.models.v2.BasisSet first (e.g. via a basis-set library) before calling this function.

Returns:

The Chemist representation of qc_basis.

Return type:

chemist.basis_set.AOBasisSetD