The localized Hartree-Fock method for a self-interaction free Kohn-Sham potential: applications to closed and open-shell molecules

被引：12

作者：

Della Sala, Fabio ^{[1
]}

机构：

[1] Univ Lecce, Natl Nanotechnol Lab, INFM, CNR, I-73100 Lecce, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2007年 / 117卷 / 5-6期

关键词：

density-functional theory; exact-exchange; optimized effective potential; open-shell molecules;

D O I：

10.1007/s00214-006-0218-x

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 localized Hartree-Fock and the open-shell LHF (OSLHF) approaches are reviewed and rederived under a unique formalism. Three different treatments of the OSLHF correction term are discussed and results for excitation energies are presented for small- and medium-size closed- and open-shell molecules.

引用

页码：981 / 989

页数：9

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