65.2.5 Loading the one-electron hamiltonian



loads the one-electron hamiltonian in the AO basis. H01 differs from H0 by the addition of perturbations, if present (see sections 38.5.1, 38.5.2). The keyword H0 (H01) needs not to be given if name=H0 (H01). The nuclear energy associated to H0 or H01 is internally stored.

molpro@molpro.net 2018-12-13