On pseudopotential and effective-potential SCF theory and its application to compounds of heavy elements

A formulation of pseudopotential and effective-potential theory is developed within the framework of the Hartree–Fock formalism. It is shown that one-electron pseudopotentials may be used for many-valence-electron atoms and molecules. An SCF computational procedure (the NOCOR method) is described that requires a minimal amount of parameterization. Sample calculations are performed on the four halogen atoms and ten dihalogen molecules. These results indicate that the ’’frozen-core’’ approximation is quite accurate at least through the fourth row of the Periodic Table.