On the relaxation corrections to Koopmans' theorem: comparison of single SCF procedures

Abstract

It is shown numerically that the relaxation corrections to Koopmans' ionization potentials as obtained from the partial virial scaling procedure are approximately similar to those obtained from Slater transition state eigenvalues only in the case of light atoms. For heavier atoms, however, the transition state eigenvalues are in better agreement with the experimental binding energy.