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

被引：416

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：

引用

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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
BANERJEE, A
SIMONS, J
[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
BARTLETT, RJ
[J]. 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
BARTLETT, RJ
PURVIS, GD
[J]. 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
BROOKS, BR
LAIDIG, WD
SAXE, P
GODDARD, JD
YAMAGUCHI, Y
SCHAEFER, HF
[J]. 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
BUCKNELL, MG
HANDY, NC
[J]. 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
CHILES, RA
DYKSTRA, CE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (08) : 4544 - 4556

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