The accuracy of the pseudopotential approximation. II. A comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of InH, InF, and InCl

Abstract

Small‐ and medium‐core pseudopotentials representing [Ar]3d 10‐ and [Kr]‐like cores, respectively, have been adjusted for the In atom, supplementing the energy‐consistent three‐valence‐electron large‐core ([Kr]4d 10 core) pseudopotential of the Stuttgart group. The performance of these potentials is tested against those of other groups and against experiment, in calculations for the ground‐state potential curves of InH, InF, and InCl, both at the self‐consistent‐field and correlated levels. The role of the core size is discussed, and systematic errors of large‐ and medium‐core pseudopotentials are analyzed.