ANALYTIC EVALUATION OF ENERGY GRADIENTS FOR THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) WAVE-FUNCTION - THEORY AND APPLICATION

被引：417
作者：
SCHEINER, AC
SCUSERIA, GE
RICE, JE
LEE, TJ
SCHAEFER, HF
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1987年 / 87卷 / 09期
关键词：
D O I：
10.1063/1.453655
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：
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页码：5361 / 5373
页数：13
相关论文
共 85 条
[1]  
Adamowic L., 1984, INT J QUANTUM CHEM S, V18, P245
[2]   THE COUPLED-CLUSTER METHOD WITH A MULTICONFIGURATION REFERENCE STATE [J].
BANERJEE, A ;
SIMONS, J .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1981, 19 (02) :207-216
[3]  
Bartlett R. J., 1984, ADV THEORIES COMPUTA, P127
[4]   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
[5]   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
[6]  
BARTLETT RJ, COMMUNICATION
[7]  
BARTLETT RJ, 1977, INT J QUANTUM CHEM S, V11, P165
[8]   ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].
BROOKS, BR ;
LAIDIG, WD ;
SAXE, P ;
GODDARD, JD ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653
[9]   VIBRATION-ROTATION WAVEFUNCTIONS AND ENERGIES FOR GROUND ELECTRONIC STATE OF WATER MOLECULE BY A VARIATIONAL METHOD [J].
BUCKNELL, MG ;
HANDY, NC .
MOLECULAR PHYSICS, 1974, 28 (03) :777-792
[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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