The a b i n i t i o model potential method. Main group elements

Abstract

In this paper we present the ab initio core model potential method, in which the Coulomb and exchange core operators Jc and Kc are represented as accurately as possible using adequate local and nonlocal potentials, and the valence basis set is optimized in atomic MP SCF calculations following the variational principle. Nonrelativistic model potential parameters and valence basis sets are presented for the main group elements from Li to Xe. The pilot SCF molecular calculations on the ground states of N2, P2, As2, Sb2, and CaO show a good agreement between all-electron and model potential results, in particular the changes observed in molecular results due to improvements of the valence part of the all-electron basis set are reproduced by the model potential calculations.