IMPLEMENTATION OF ANALYTICAL ENERGY GRADIENTS AT 3RD-ORDER AND 4TH-ORDER MOLLER-PLESSET PERTURBATION-THEORY

被引：47
作者：
GAUSS, J
CREMER, D
机构：
来源：
CHEMICAL PHYSICS LETTERS | 1987年 / 138卷 / 2-3期
关键词：
D O I：
10.1016/0009-2614(87)80355-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
收藏
页码：131 / 140
页数：10
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共 33 条
[1]  
BINKLEY JS, 1985, GAUSSIAN 82
[2]   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
[3]   THEORETICAL DETERMINATION OF MOLECULAR-STRUCTURE AND CONFORMATION .1. ROLE OF BASIS SET AND CORRELATION EFFECTS IN CALCULATIONS ON HYDROGEN-PEROXIDE [J].
CREMER, D .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (10) :4440-4445
[4]  
DEFREES DJ, 1979, J AM CHEM SOC, V101, P4085, DOI 10.1021/ja00509a013
[5]   ANALYTIC ENERGY GRADIENTS FOR GENERAL COUPLED-CLUSTER METHODS AND 4TH-ORDER MANY-BODY PERTURBATION-THEORY [J].
FITZGERALD, G ;
HARRISON, RJ ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (09) :5143-5150
[6]   3RD-ORDER MBPT GRADIENTS [J].
FITZGERALD, G ;
HARRISON, R ;
LAIDIG, WD ;
BARTLETT, RJ .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (09) :4379-4380
[7]  
GAUSS J, 1987, COLOGNE
[8]   FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I. [J].
GERRATT, J ;
MILLS, IM .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1719-&
[9]   GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS [J].
GODDARD, JD ;
HANDY, NC ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (04) :1525-1530
[10]   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
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