THE COUPLED-CLUSTER METHOD IN HIGH SECTORS OF THE FOCK SPACE

摘要

The coupled-cluster method is applied to high sectors of the Fock space (up to five electrons outside a closed shell). Ionization potentials and excitation energies are calculated for atomic N, O, F, P, and S and their ions. The effect of virtual triple excitations is included, exactly or at several levels of appoximation. These terms are important for accurate results in the high sectors. (C) 1995 John Wiley and Sons, Inc. [References: 57]