Application of spin-restricted open-shell Kohn-Sham method to atomic and molecular multiplet states

被引：120

作者：

Filatov, M ^{[1
]}

Shaik, S

机构：

[1] Hebrew Univ Jerusalem, Dept Organ Chem, IL-91904 Jerusalem, Israel

[2] Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum, IL-91904 Jerusalem, Israel

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 01期

关键词：

D O I：

10.1063/1.477941

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：

A recently proposed spin-restricted open-shell Kohn-Sham (ROKS) method is applied to investigate various atomic and molecular multiplet states. A wide range of multiplets is considered: multiplet terms for which the spin-restricted open-shell theory of Roothaan applies, as well as state situations which cannot be described by Roothaan's theory (e.g., states of square cyclobutadiene, etc.). Problems associated with the use of approximate density functionals and possible perspectives of the ROKS method are discussed. (C) 1999 American Institute of Physics. [S0021-9606(99)30101-X].

引用

页码：116 / 125

页数：10

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