THE ACCURACY OF THE PSEUDOPOTENTIAL APPROXIMATION .2. A COMPARISON OFVARIOUS CORE SIZES FOR INDIUM PSEUDOPOTENTIALS IN CALCULATIONS FOR SPECTROSCOPIC CONSTANTS OF INH, INF, AND INCL
T. Leininger et al., THE ACCURACY OF THE PSEUDOPOTENTIAL APPROXIMATION .2. A COMPARISON OFVARIOUS CORE SIZES FOR INDIUM PSEUDOPOTENTIALS IN CALCULATIONS FOR SPECTROSCOPIC CONSTANTS OF INH, INF, AND INCL, The Journal of chemical physics, 105(3), 1996, pp. 1052-1059
Small- and medium-core pseudopotentials representing [Ar]3d(10)- and [
Kr]-like cores, respectively, have been adjusted for the In atom, supp
lementing 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 agains
t 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. (C) 1996 Amer
ican Institute of Physics.