Roothaan-Hartree-Fock wave functions for atoms with<i>Z</i>≤54

Abstract

The widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti [At. Data Nucl. Data Tables 14, 177 (1974)] for the atoms from He through Xe are improved by reoptimization of the exponents of the Slater-type basis functions. The largest improvement in the energy is 0.053 hartree for Cd.