Journal of Chemical Physics, Vol.105, No.3, 1052-1059, 1996
The Accuracy of the Pseudopotential Approximation .2. A Comparison of Various Core Sizes for Indium Pseudopotentials in Calculations for Spectroscopic Constants of INH, Inf, and InCl
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-consistant-field and correlated levels. The role of the core size is discussed, and systematic errors of large- and medium-core pseudopotentials are analyzed.
Keywords:GAUSSIAN-BASIS SETS;CORRELATED MOLECULAR CALCULATIONS;ELECTRONIC-STRUCTURE CALCULATIONS;TRANSITION-METAL ELEMENTS;MODEL POTENTIAL METHOD;WAVE-FUNCTIONS;POLARIZATION POTENTIALS;ABINITIO CALCULATIONS;ATOMS;ALKALI