QUADRATIC CONFIGURATION-INTERACTION - A GENERAL TECHNIQUE FOR DETERMINING ELECTRON CORRELATION ENERGIES

被引：4513

作者：

POPLE, JA ^{[1
]}

HEADGORDON, M ^{[1
]}

RAGHAVACHARI, K ^{[1
]}

机构：

[1] AT&T BELL LABS, MURRAY HILL, NJ 07974 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 87卷 / 10期

关键词：

D O I：

10.1063/1.453520

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：

引用

页码：5968 / 5975

页数：8

共 25 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].

AHLRICHS, R ;

SCHARF, P ;

EHRHARDT, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898

[2]

BARTLETT RJ, 1983, CHEM PHYS LETT, V98, P66, DOI 10.1016/0009-2614(83)80204-8

[3] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM [J].

BARTLETT, RJ ;

PURVIS, GD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :561-581

[4] A FULL CI TREATMENT OF NE ATOM - A BENCHMARK CALCULATION PERFORMED ON THE NAS CRAY 2 [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR ;

PARTRIDGE, H .

CHEMICAL PHYSICS LETTERS, 1986, 126 (05) :436-440

[5] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON HF AND NH2 [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR ;

TAYLOR, PR ;

HANDY, NC ;

KNOWLES, PJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) :1469-1474

[6] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F- [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) :2779-2783

[7] A FULL CL TREATMENT OF THE 1A1-3B1 SEPARATION IN METHYLENE [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (11) :6510-6512

[8]

CIZEK J, 1966, J CHEM PHYS, V45, P4256

[9] COMPARISON OF MBPT AND COUPLED CLUSTER-METHODS WITH FULL CL .2. POLARIZED BASIS-SETS [J].

COLE, SJ ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) :873-881

[10] THE CALCULATION OF HIGHER-ORDER ENERGIES IN THE MANY-BODY PERTURBATION-THEORY SERIES [J].

KNOWLES, PJ ;

SOMASUNDRAM, K ;

HANDY, NC ;

HIRAO, K .

CHEMICAL PHYSICS LETTERS, 1985, 113 (01) :8-12

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