FULL CI RESULTS FOR BE-2 AND (H-2)2 IN LARGE BASIS-SETS

被引：123

作者：

HARRISON, RJ

HANDY, NC

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1983年 / 98卷 / 02期

关键词：

D O I：

10.1016/0009-2614(83)87105-X

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：97 / 101

页数：5

共 22 条

[1] 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

[2]

BLOMBERG M, 1980, INT J QUANTUM CHEM, V14, P229

[3] BERYLLIUM DIMER, A CRITICAL TEST CASE OF MBPT AND CI METHODS [J].

BLOMBERG, MRA ;

SIEGBAHN, PEM .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :583-592

[4] ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228

[5] ELECTRONIC WAVE FUNCTIONS FOR ATOMS .I. GROUND STATE OF BE [J].

BUNGE, CF .

PHYSICAL REVIEW, 1968, 168 (01) :92-&

[6] THE (H-2)2 POTENTIAL SURFACE AND THE INTERACTION BETWEEN HYDROGEN MOLECULES AT LOW-TEMPERATURES [J].

BURTON, PG ;

SENFF, UE .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) :6073-6087

[7] ROUTES TO FULL CI THROUGH EXTRAPOLATION IN MULTIREFERENCE CONFIGURATION CALCULATIONS FOR ELECTRONIC-STRUCTURES [J].

BURTON, PG .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (02) :613-623

[8]

BURTON PG, UNPUB

[9]

BURTON PG, 1983, UNPUB J CHEM PHYS, V78

[10] 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

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