MANY-BODY PERTURBATION-THEORY WITH A RESTRICTED OPEN-SHELL HARTREE-FOCK REFERENCE

被引：233

作者：

LAUDERDALE, WJ ^{[1
]}

STANTON, JF ^{[1
]}

GAUSS, J ^{[1
]}

WATTS, JD ^{[1
]}

BARTLETT, RJ ^{[1
]}

机构：

[1] UNIV FLORIDA, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 187卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(91)90478-R

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 new, efficient ROHF based MBPT method is presented. The method, which is non-iterative, invariant to transformations among occupied or virtual orbitals, and generalizable to any order, is illustrated by application to the UHF spin contaminated CN radical and the H + OCH2 transition state.

引用

页码：21 / 28

页数：8

共 33 条

[1] THEORETICAL-STUDY OF PO AND PO-
ADAMOWICZ, L
BARTLETT, RJ
KWIATKOWSKI, JS
PERSON, WB
[J]. THEORETICA CHIMICA ACTA, 1988, 73 (2-3): : 135 - 145
[2] BARTLETT RJ, 1990, CHEM PHYS LETT, V167, P609
[3] BARTLETT RJ, 1983, CHEM PHYS LETT, V98, P66, DOI 10.1016/0009-2614(83)80204-8
[4] COMPARISON OF HIGH-ORDER MANY-BODY PERTURBATION-THEORY AND CONFIGURATION INTERACTION FOR H2O
BARTLETT, RJ
SHAVITT, I
[J]. CHEMICAL PHYSICS LETTERS, 1977, 50 (02) : 190 - 198
[5] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM
BARTLETT, RJ
PURVIS, GD
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) : 561 - 581
[6] NONITERATIVE 5TH-ORDER TRIPLE AND QUADRUPLE EXCITATION-ENERGY CORRECTIONS IN CORRELATED METHODS
BARTLETT, RJ
WATTS, JD
KUCHARSKI, SA
NOGA, J
[J]. CHEMICAL PHYSICS LETTERS, 1990, 165 (06) : 513 - 522
[7] COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY
BARTLETT, RJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (05) : 1697 - 1708
[8] MOLECULAR APPLICATIONS OF COUPLED CLUSTER AND MANY-BODY PERTURBATION-METHODS
BARTLETT, RJ
PURVIS, GD
[J]. PHYSICA SCRIPTA, 1980, 21 (3-4) : 255 - 265
[9] BARTLETT RJ, IN PRESS
[10] DEFREES DJ, 1982, J AM CHEM SOC, V104, P5579

← 1 2 3 4 →