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Comparison of the four widely used HF pseudopotentials: the group 1, 2 and 8 atoms

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
190
Identifiers
DOI: 10.1016/0009-2614(92)85349-f

Abstract

Abstract The energy differences for the group 1 (K, Rb, Cs), 2 (Ca, Sr, Ba) and 8 (Fe, Ru, Cs) atoms were calculated with the HF pseudopotentials of Barthelat-Durand, Christiansen, Hay-Wadt and Stoll-Preuss. The result is compared with the all-electron calculation and the experimental data. All these pseudopotentials gave satisfactory result for the group 1 atoms, whereas some differences appeared for the group 2 atoms. Good excitation energies for the neutral group 8 atoms may be obtained by using the inner-core HF pseudopotentials. An appropriate pseudopotential should be chosen according to the specific aim of calculation, and the basis set should be carefully optimized.

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