DIRAC–FOCK ATOMIC ELECTRONIC STRUCTURE CALCULATIONS USING DIFFERENT NUCLEAR CHARGE DISTRIBUTIONS

Abstract

Numerical Hartree–Fock calculations based on the Dirac–Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The main purpose of the calculations is to provide a set of benchmark results for basis set calculations that use a finite size nuclear model.