ATOMIC AND MOLECULAR CORRELATION ENERGIES WITH EXPLICITLY CORRELATED GAUSSIAN GEMINALS .4. A SIMPLIFIED TREATMENT OF STRONG ORTHOGONALITY IN MBPT AND COUPLED CLUSTER CALCULATIONS

被引：79

作者：

SZALEWICZ, K

ZABOLITZKY, JG

JEZIORSKI, B

MONKHORST, HJ

机构：

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

[2] UNIV COLOGNE,INST THEORET PHYS,D-5000 COLOGNE 41,FED REP GER

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 81卷 / 06期

关键词：

D O I：

10.1063/1.447984

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：2723 / 2731

页数：9

共 25 条

[1] COMPARATIVE ANALYSIS OF PAIR EQUATIONS FOR H-2 MOLECULE [J].

ADAMOWICZ, L .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 13 (03) :265-270

[2] 2ND-ORDER CORRELATION CORRECTION TO COUPLED HARTREE-FOCK POLARIZABILITY OF BE [J].

ADAMOWICZ, L ;

SADLEJ, AJ .

CHEMICAL PHYSICS LETTERS, 1978, 53 (02) :377-381

[3] GAUSSIAN GEMINAL BASIS SET OPTIMIZATION WITH CRUDE SCF REFERENCE STATE [J].

ADAMOWICZ, L ;

SADLEJ, AJ .

CHEMICAL PHYSICS LETTERS, 1977, 48 (02) :305-310

[4] QUASI-DEGENERACY AND COUPLED-PAIR THEORIES [J].

ADAMS, BG ;

JANKOWSKI, K ;

PALDUS, J .

CHEMICAL PHYSICS LETTERS, 1979, 67 (01) :144-148

[5] SYMMETRY-ADAPTED COUPLED-PAIR APPROACH TO THE MANY-ELECTRON CORRELATION-PROBLEM .2. APPLICATION TO THE BE ATOM [J].

ADAMS, BG ;

JANKOWSKI, K ;

PALDUS, J .

PHYSICAL REVIEW A, 1981, 24 (05) :2316-2329

[6] APPLICATION OF AN APPROXIMATE DOUBLE SUBSTITUTION COUPLED CLUSTER (ACCD) METHOD TO THE POTENTIAL CURVES OF CO AND NEHE - HIGHER-ORDER CORRELATION-EFFECTS IN CHEMICALLY AND WEAKLY BONDED MOLECULES [J].

BACHRACH, SM ;

CHILES, RA ;

DYKSTRA, CE .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (05) :2270-2275

[7] 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

[8] 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

[9] MULTIPOLE STRUCTURE OF EXCHANGE DISPERSION ENERGY IN INTERACTION OF 2 HELIUM-ATOMS [J].

CHALASINSKI, G ;

JEZIORSKI, B ;

ANDZELM, J ;

SZALEWICZ, K .

MOLECULAR PHYSICS, 1977, 33 (04) :971-977

[10] AN EFFICIENT AND ACCURATE APPROXIMATION TO DOUBLE SUBSTITUTION COUPLED CLUSTER WAVEFUNCTIONS [J].

CHILES, RA ;

DYKSTRA, CE .

CHEMICAL PHYSICS LETTERS, 1981, 80 (01) :69-72

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