vibeqc.build_hamiltonian_mo¶

vibeqc.build_hamiltonian_mo(molecule, basis, mo_coeffs, *, description='')[source]¶

Build a Hamiltonian in the MO basis.

Transforms the one- and two-electron integrals from the AO basis into the molecular-orbital basis given by mo_coeffs.

Parameters:

molecule (Molecule)
basis (BasisSet)
mo_coeffs ((n_ao, n_mo) ndarray) – AO → MO coefficient matrix (columns are MOs).
description (str)

Returns:

With integrals in the MO basis. norb = n_mo.

Return type:

Hamiltonian