The use of model potentials in molecular calculations. I

Abstract

The model potential method proposed by Bonifacic and Huzinaga in 1974 is unique among various effective core potential methods in that it is capable of producing the pseudovalence orbitals with the proper nodal structure. This unique feature of the method has now been fully exploited and implemented by improving the process of determination of the model potential parameters and the valence orbital basis functions. The present article includes a general exposition of the method and the application to a number of atoms: Li–Ne, Na–Ar, K, Ca, Ni, Cu, Br, and Pd.