The <i>ab initio</i> model potential method: Third-series transition metal elements

Abstract

In this paper we present nonrelativistic and relativistic core ab initio model potentials (AIMPs) and valence basis sets for La and the third-series transition metal elements. The relativistic AIMPs are derived from atomic Cowan–Griffin calculations; they are made of a spin-free part and a one-electron spin-orbit operator according to Wood and Boring. The core potentials correspond to the 62-electron core [Cd,4f]. The valence basis sets are optimized and spin-orbit corrected. We present monitoring spin-free calculations on the atoms, singly ionized ions and monohydrides of the ten elements, which show a good performance overall. A spin-free-state-shifted spin-orbit-configuration interaction calculation on Pt, which uses empirical spin-free data and which is expected to be essentially free from spin-free deficiencies, points out that the quality of the spin-orbit operators is very good.