New developments in the model potential method

Abstract

Significant improvements are introduced in the process of determining the model potential parameters and truncating the basis sets in Bonifacic and Huzinaga’s model potential. The pseudovalence orbitals can simulate closely the shapes of the reference atomic valence orbitals given by all-electron calculations including the inner nodes. Test molecular calculations are carried out for CO, HCl, P2, and Cl2. The model potential developed by the present author yields molecular orbital energies, atomization energies, geometries, and spectroscopic constants in near perfect agreement with the result of all-electron reference calculations.