AN OPEN-SHELL COUPLED-CLUSTER RESPONSE METHOD FOR STATIC PROPERTIES

被引：31

作者：

PAL, S

机构：

[1] Theoretical Chemistry Group, Physical Chemistry Division, National Chemical Laboratory, Pune

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 41卷 / 03期

关键词：

D O I：

10.1002/qua.560410307

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：

This paper deals with a multideterminantal model space-based coupled-cluster response approach suitable for the calculation of static properties of quasi-degenerate systems. The first-order static property of one-valence-hole/particle system using this approach has been specifically discussed.

引用

页码：443 / 452

页数：10

共 42 条

[1] VARIATIONAL-PRINCIPLES AND LINKED-CLUSTER EXP S-EXPANSIONS FOR STATIC AND DYNAMIC MANY-BODY PROBLEMS [J].

ARPONEN, J .

ANNALS OF PHYSICS, 1983, 151 (02) :311-382

[2] EXTENDED COUPLED-CLUSTER METHOD .1. GENERALIZED COHERENT BOSONIZATION AS A MAPPING OF QUANTUM-THEORY INTO CLASSICAL HAMILTONIAN-MECHANICS [J].

ARPONEN, JS ;

BISHOP, RF ;

PAJANNE, E .

PHYSICAL REVIEW A, 1987, 36 (06) :2519-2538

[3] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].

BARTLETT, RJ .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401

[4]

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

[5] COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY [J].

BARTLETT, RJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (05) :1697-1708

[6] 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

[7]

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

[8] ANALYTIC ENERGY GRADIENTS FOR GENERAL COUPLED-CLUSTER METHODS AND 4TH-ORDER MANY-BODY PERTURBATION-THEORY [J].

FITZGERALD, G ;

HARRISON, RJ ;

BARTLETT, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (09) :5143-5150

[9] OPEN-SHELL COUPLED-CLUSTER THEORY APPLIED TO ATOMIC AND MOLECULAR-SYSTEMS [J].

HAQUE, A ;

KALDOR, U .

CHEMICAL PHYSICS LETTERS, 1985, 117 (04) :347-351

[10]

iek J., 1969, ADV CHEM PHYS, P35, DOI [10.1002/9780470143599.ch2, DOI 10.1002/9780470143599.CH2]

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