COMPARISON OF THE 4 WIDELY USED HF PSEUDOPOTENTIALS - THE GROUP-1, GROUP-2 AND GROUP-8 ATOMS

被引：12

作者：

LEININGER, T ^{[1
]}

JEUNG, GH ^{[1
]}

ROHMER, MM ^{[1
]}

PELISSIER, M ^{[1
]}

机构：

[1] UNIV PARIS 11,CHIM THEOR LAB,CNRS,URA 506,F-91405 ORSAY,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 190卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(92)85349-F

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：342 / 348

页数：7

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