Mathematical aspects of the LCAO MO first order density function (3):: A general localization procedure

被引：6

作者：

Carbo-Dorca, Ramon ^{[1
,2
]}

Bultinck, Patrick ^{[1
]}

机构：

[1] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium

[2] Univ Girona, Inst Quim Computac, Girona 17071, Catalonia, Spain

来源：

JOURNAL OF MATHEMATICAL CHEMISTRY | 2008年 / 43卷 / 03期

关键词：

MO theory; MO localization; one electron operators; MO unitary transformations; elementary Jacobi rotations;

D O I：

10.1007/s10910-007-9242-x

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A general MO localization process based on Elementary Jacobi Rotations is described. The procedure is connected with Boys, Ruedenberg and Mezey MO localization algorithms.

引用

页码：1069 / 1075

页数：7

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