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

被引：0

作者：

Peter Politzer

Fakher Abu-Awwad

机构：

[1] University of New Orleans,

[2] Department of Chemistry,undefined

[3] New Orleans,undefined

[4] LA 70148,undefined

[5] USA,undefined

来源：

Theoretical Chemistry Accounts | 1998年 / 99卷

关键词：

Key words: Hartree-Fock orbital energies; Kohn-Sham orbital energies; Ionization potentials;

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学科分类号：

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：4