THE OPTIMIZATION OF MOLECULAR-ORBITALS FOR COUPLED CLUSTER WAVE-FUNCTIONS

被引：158

作者：

SCUSERIA, GE

SCHAEFER, HF

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1987年 / 142卷 / 05期

关键词：

D O I：

10.1016/0009-2614(87)85122-9

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：354 / 358

页数：5

共 27 条

[1]

Bartlett R. J., 1984, ADV THEORIES COMPUTA, P127

[2] 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

[3]

BARTLETT RJ, COMMUNICATION

[4]

BESLER B, IN PRESS

[5] 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

[6]

Davidson E., 1974, WORLD QUANTUM CHEM, P17

[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[8] ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS [J].

HANDY, NC ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (11) :5031-5033

[9] FULL CI CALCULATIONS ON BH, H2O, NH3 AND HF [J].

HARRISON, RJ ;

HANDY, NC .

CHEMICAL PHYSICS LETTERS, 1983, 95 (4-5) :386-391

[10] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

← 1 2 3 →