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

收藏

页码：115 / 121

页数：7

相关论文

共 14 条

[1] AN ELECTRON PAIR OPERATOR APPROACH TO COUPLED CLUSTER WAVE-FUNCTIONS - APPLICATION TO HE-2, BE-2, AND MG-2 AND COMPARISON WITH CEPA METHODS [J].

CHILES, RA ;

DYKSTRA, CE .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (08) :4544-4556

[2] SIZE-CONSISTENT BRUECKNER THEORY LIMITED TO DOUBLE SUBSTITUTIONS [J].

HANDY, NC ;

POPLE, JA ;

HEADGORDON, M ;

RAGHAVACHARI, K ;

TRUCKS, GW .

CHEMICAL PHYSICS LETTERS, 1989, 164 (2-3) :185-192

[3] 5TH-ORDER MANY-BODY PERTURBATION-THEORY AND ITS RELATIONSHIP TO VARIOUS COUPLED-CLUSTER APPROACHES [J].

KUCHARSKI, SA ;

BARTLETT, RJ .

ADVANCES IN QUANTUM CHEMISTRY, 1986, 18 :281-344

[4] Note on an approximation treatment for many-electron systems [J].

Moller, C ;

Plesset, MS .

PHYSICAL REVIEW, 1934, 46 (07) :0618-0622

[5] THE FULL CCSDT MODEL FOR MOLECULAR ELECTRONIC-STRUCTURE [J].

NOGA, J ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (12) :7041-7050

[6] QUADRATIC CONFIGURATION-INTERACTION - A GENERAL TECHNIQUE FOR DETERMINING ELECTRON CORRELATION ENERGIES [J].

POPLE, JA ;

HEADGORDON, M ;

RAGHAVACHARI, K .

JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (10) :5968-5975

[7] ELECTRON CORRELATION THEORIES AND THEIR APPLICATION TO STUDY OF SIMPLE REACTION POTENTIAL SURFACES [J].

POPLE, JA ;

KRISHNAN, R ;

SCHLEGEL, HB ;

BINKLEY, JS .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :545-560

[8] A FULL COUPLED-CLUSTER SINGLES AND DOUBLES MODEL - THE INCLUSION OF DISCONNECTED TRIPLES [J].

PURVIS, GD ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (04) :1910-1918

[9] A 5TH-ORDER PERTURBATION COMPARISON OF ELECTRON CORRELATION THEORIES [J].

RAGHAVACHARI, K ;

TRUCKS, GW ;

POPLE, JA ;

HEADGORDON, M .

CHEMICAL PHYSICS LETTERS, 1989, 157 (06) :479-483

[10]

Raghavachari K., 1989, LECTURE NOTES CHEM, V52, P215