EQUATIONS-OF-MOTION METHOD - CALCULATION OF THE K LOWEST OR HIGHEST SOLUTIONS

被引：14

作者：

FLAMENT, JP

GERVAIS, HP

机构：

[1] Laboratoire de Synthèse Organique, Ecole Polytechnique, Palaiseau

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1979年 / 16卷 / 06期

关键词：

D O I：

10.1002/qua.560160613

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 method of optimal relaxation to determine the eigenvalues of symmetric matrices, as proposed by Shavitt, has been adapted to solve the equation‐of‐motion problem. Matrices Z and Y are obtained by one diagonalization, while matrices A and B remain unchanged. This procedure is particularly useful for high‐dimensional or nonorthogonal bases, if one needs only the lowest transition energies. Copyright © 1979 John Wiley & Sons, Inc.

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页码：1347 / 1356

页数：10

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