A non-parametrized pseudopotential scheme adapted to the Hartree-Fock-Slater model

Abstract

A pseudopotential method without parameters is proposed that takes advantage of the fact that in the Hartree-Fock-Slater (HFS) model core-valence exchange is already in suitable form for separating core and valence electrons. Various approximations in the scheme are tested and results are presented for the CO, Cl₂ and Ni₂ systems and compared to frozen core HFS results. Some implications for current Hartree-Fock pseudopotential schemes are discussed.