DESCRIPTION OF 2-ELECTRON AND MANY-ELECTRON PROCESSES BY THE SAC-CI METHOD

被引：180

作者：

NAKATSUJI, H

机构：

[1] Department of Synthetic Chemistry, Faculty of Engineering, Kyoto University, Kyoto

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 177卷 / 03期

关键词：

D O I：

10.1016/0009-2614(91)85040-4

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 accuracy of the SAC-CI (symmetry-adapted-cluster configuration-interaction) method for two- and many-electron processes is improved by including triple, quadruple and higher excitation terms in the R dagger operators of the SAC-CI formalism. This is confirmed by comparing SAC-CI results with full-CI ones for various excited, ionized, and anion states of CO and C2.

引用

页码：331 / 337

页数：7

共 32 条

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