Atomic and Molecular Calculations with the Pseudopotential Method. II. Exact Pseudopotentials for Li, Na, K, Rb, Be+, Mg+, Ca+, Al++, Cu, and Zn+

Abstract

The pseudopotential equation of Phillips and Kleinman is solved numerically for the valence electron of the atoms Li, Na, K, Rb, Be+, Mg+, Ca+, Al++, Cu, and Zn+. In order to be able to use the pseudopotentials in molecular calculations analytic fits consisting of linear combinations of Slater functions are computed for the pseudowavefunctions. For each atom considered, the results are presented in the form of tables from which the total modified potential (Hartree—Fock potential plus pseudopotential) can be generated in any scale. The computed Phillips—Kleinman-type pseudopotentials are compared to other forms of pseudopotentials and the advantages of the P–K formulation over the other formulations are discussed.