PSEUDOSPECTRAL CONTRACTED CONFIGURATION-INTERACTION FROM A GENERALIZED VALENCE-BOND REFERENCE

被引：43

作者：

MURPHY, RB

FRIESNER, RA

RINGNALDA, MN

GODDARD, WA

机构：

[1] SCHRODINGER INC,PASADENA,CA 91101

[2] CALTECH,CTR MAT & MOLEC SIMULAT,BECKMAN INST 13474,DIV CHEM & CHEM ENGN,PASADENA,CA 91125

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 04期

关键词：

D O I：

10.1063/1.467611

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：

A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown to allow for unprecedented multiconfiguration self-consistent-held calculations on large molecules.

引用

页码：2986 / 2994

页数：9

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