The ab initio model potential method: Third-series transition metal elements

In this paper we present nonrelativistic and relativistic core ab initio mo del potentials (AIMPs) and valence basis sets for La and the third-series t ransition metal elements. The relativistic AIMPs are derived from atomic Co wan-Griffin calculations; they are made of a spin-free part and a one-elect ron spin-orbit operator according to Wood and Boring. The core potentials c orrespond to the (62-electron core [Cd,4f]. The valence basis sets are opti mized and spin-orbit corrected. We present monitoring spin-free calculation s on the atoms, singly ionized ions and monohydrides of the ten elements, w hich 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 deficienc ies, points out that the quality of the spin-orbit operators is very good. (C) 1999 American Institute of Physics. [S0021-9606(99)30301-9].