ANALYTIC EVALUATION OF ENERGY GRADIENTS FOR THE SINGLE, DOUBLE AND LINEARIZED TRIPLE EXCITATION COUPLED-CLUSTER CCSDT-1 WAVEFUNCTION - THEORY AND APPLICATIONS

被引：78
作者：
SCUSERIA, GE
SCHAEFER, HF
机构：
来源：
CHEMICAL PHYSICS LETTERS | 1988年 / 146卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(88)85042-5
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
收藏
页码：23 / 31
页数：9
相关论文
共 56 条
[1]   ACCURATE NUMERICAL ORBITAL MBPT/CC STUDY OF THE ELECTRON-AFFINITY OF FLUORINE AND THE DISSOCIATION-ENERGY OF HYDROGEN-FLUORIDE [J].
ADAMOWICZ, L ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (12) :6837-6839
[2]  
Bartlett R. J., 1984, ADV THEORIES COMPUTA, P127
[3]   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
[4]   THE QUARTIC FORCE-FIELD OF H2O DETERMINED BY MANY-BODY METHODS .2. EFFECTS OF TRIPLE EXCITATIONS [J].
BARTLETT, RJ ;
COLE, SJ ;
PURVIS, GD ;
ERMLER, WC ;
HSIEH, HC ;
SHAVITT, I .
JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (11) :6579-6591
[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, 1977, INT J QUANTUM CHEM S, V11, P165
[7]   VIBRATION-ROTATION BANDS OF AMMONIA .2. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIA [J].
BENEDICT, WS ;
PLYLER, EK .
CANADIAN JOURNAL OF PHYSICS, 1957, 35 (10) :1235-1241
[8]  
BESLER B, IN PRESS
[9]   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
[10]  
CIZEK J, 1966, J CHEM PHYS, V45, P4256
123456