Hartree-Fock and Roothaan-Hartree-Fock energies for the ground states of He through Xe

Publisher Website
Google Scholar
Abstract
We report a compilation of Roothaan-Hartree-Fock (RHF) wave functions for the ground states of He through Xe, with atomic orbitals expressed in terms of Slater-type functions. Slight increases in the size of the basis set with respect to those used in Clementi and Roetti’s tables [At. Data Nucl. Data Tables 14, 177 (1974)] turn out to yield total energies to better than eight figures, reducing between 21 and 2770 times the energy errors in the above tables, and also improving over the previous numerical HF energies computed by Froese Fischer $[—The Hartree-Fock Method for Atoms (Wiley, New York, 1977)]. We also report 10-digit numerical HF energies with different results for Cr, Cu, Nb, Mo, Ru, Rh, Pd, and Ag.