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

被引：181
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.
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页码：331 / 337
页数：7
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