PSEUDOSPECTRAL MULTIREFERENCE SINGLE AND DOUBLE-EXCITATION CONFIGURATION-INTERACTION

被引：43

作者：

MARTINEZ, TJ

CARTER, EA

机构：

[1] Department of Chemistry and Biochemistry, University of California, Los Angeles

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 19期

关键词：

D O I：

10.1063/1.469088

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：

We present a pseudospectral formulation of the multireference single and double excitation configuration interaction method. A formal scaling advantage is achieved and practical timings are presented. The accuracy of the pseudospectral approximation within this method is probed for a variety of test cases. The method is typically accurate to within 1 mhartree while being up to six times faster than conventional codes. © 1995 American Institute of Physics.

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页码：7564 / 7572

页数：9

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