The accuracy of the pseudopotential approximation. II. A comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of …
T Leininger, A Nicklass, H Stoll, M Dolg… - The Journal of …, 1996 - pubs.aip.org
Small-and medium-core pseudopotentials representing Ar3d10-and Kr-like cores,
respectively, have been adjusted for the In atom, supplementing the energy-consistent three-
valence-electron large-core Kr4d10 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 …
respectively, have been adjusted for the In atom, supplementing the energy-consistent three-
valence-electron large-core Kr4d10 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 …
以上显示的是最相近的搜索结果。 查看全部搜索结果