SIZE-CONSISTENT BRUECKNER THEORY LIMITED TO DOUBLE AND TRIPLE SUBSTITUTIONS

被引：46

作者：

RAGHAVACHARI, K

POPLE, JA

REPLOGLE, ES

HEADGORDON, M

HANDY, NC

机构：

[1] CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213

[2] UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 167卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(90)85081-M

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 general Brueckner-type theory of electron correlation, including double and triple substitutions, is presented (BDT theory). This has the properties of (1) exactitude for three electrons and (2) size consistency. A Møller-Plesset type of perturbation analysis shows that this is identical in fifth order to coupled cluster theory with single, double and triple substitutions based on Hartree-Fock (CCSDT). The BDT equations, however, are considerably simpler than those of CCSDT. Some preliminary applications of BDT theory are discussed. © 1990.

引用

页码：115 / 121

页数：7

共 14 条

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RAGHAVACHARI K, IN PRESS J PHYS CHEM

[12] THE CLOSED-SHELL COUPLED CLUSTER SINGLE AND DOUBLE EXCITATION (CCSD) MODEL FOR THE DESCRIPTION OF ELECTRON CORRELATION - A COMPARISON WITH CONFIGURATION-INTERACTION (CISD) RESULTS [J].