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.
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页码：981 / 989
页数：9
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