A spin-restricted ensemble-referenced Kohn-Sham method and its application to diradicaloid situations

被引：212

作者：

Filatov, M

Shaik, S ^{[1
]}

机构：

[1] Hebrew Univ Jerusalem, Inst 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 | 1999年 / 304卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00336-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 energy and density of situations with strong non-dynamic correlation are formulated as weighted sums (ensembles) of energies and densities of symmetry-adapted reference KS determinants. A computational scheme termed the spin-restricted ensemble-referenced Kohn-Sham (REKS) method is devised for these cases. An optimal set of orthonormal one-electron orbitals and their optimal occupation numbers are obtained from minimization of the ground state energy with respect to the density. The REKS method is applied to several model problems, rotation in C2H4, dissociation of H-2, and the singlet-triplet energy gaps in substituted trimethylene diradicals. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：429 / 437

页数：9

共 29 条

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