A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies

被引：252

作者：

Politzer, P ^{[1
]}

Abu-Awwad, F ^{[1
]}

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1998年 / 99卷 / 02期

关键词：

Hartree-Fock orbital energies; Kohn-Sham orbital energies; ionization potentials;

D O I：

10.1007/s002140050307

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：

Hartree-Fock and Kohn-Sham orbital energies, the latter computed with several different exchange/correlation functionals, are compared and analyzed for 12 molecules. The Kohn-Sham energies differ significantly from experimental ionization energies, but by amounts that are, for a given molecule and exchange/correlation functional, roughly the same for all of the valence orbitals. With the exchange/correlation functionals used, the energy of the highest occupied Kohn-Sham orbital does not approximate the corresponding ionization potential any better than do the other orbital energies.

引用

页码：83 / 87

页数：5

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