Spin-restricted density functional approach to the open-shell problem

被引：140

作者：

Filatov, M

Shaik, S ^{[1
]}

机构：

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

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

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 288卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(98)00364-9

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：

Open-shell one-electron equations are derived by application of Roothaan's coupling operator technique to the variational procedure of finding the Kohn-Sham orbitals and minimizing the energy of an open-shell system, represented within the density functional vector coupling scheme. The final equations are presented in a form suitable for standard quantum-chemical codes using finite basis set Kohn-Sham calculations. Examples of multiplets for which the theory is applicable are discussed. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：689 / 697

页数：9

共 14 条

[1] DENSITY-FUNCTIONAL THEORY APPLIED TO THE EXCITED-STATES OF COORDINATION-COMPOUNDS [J].