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IMPLEMENTATION OF ANALYTICAL ENERGY GRADIENTS AT 3RD-ORDER AND 4TH-ORDER MOLLER-PLESSET PERTURBATION-THEORY
被引:47
作者
:
GAUSS, J
论文数:
0
引用数:
0
h-index:
0
GAUSS, J
CREMER, D
论文数:
0
引用数:
0
h-index:
0
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
相关论文
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
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
BROOKS, BR
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
LAIDIG, WD
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SAXE, P
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
GODDARD, JD
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
YAMAGUCHI, Y
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SCHAEFER, HF
[J].
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
CREMER, D
论文数:
0
引用数:
0
h-index:
0
机构:
Lehrstuhl für Theoretische Chemie, Universität Köln
CREMER, D
[J].
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
FITZGERALD, G
论文数:
0
引用数:
0
h-index:
0
FITZGERALD, G
HARRISON, RJ
论文数:
0
引用数:
0
h-index:
0
HARRISON, RJ
BARTLETT, RJ
论文数:
0
引用数:
0
h-index:
0
BARTLETT, RJ
[J].
JOURNAL OF CHEMICAL PHYSICS,
1986,
85
(09)
: 5143
-
5150
[6]
3RD-ORDER MBPT GRADIENTS
FITZGERALD, G
论文数:
0
引用数:
0
h-index:
0
FITZGERALD, G
HARRISON, R
论文数:
0
引用数:
0
h-index:
0
HARRISON, R
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
LAIDIG, WD
BARTLETT, RJ
论文数:
0
引用数:
0
h-index:
0
BARTLETT, RJ
[J].
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.
GERRATT, J
论文数:
0
引用数:
0
h-index:
0
GERRATT, J
MILLS, IM
论文数:
0
引用数:
0
h-index:
0
MILLS, IM
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
: 1719
-
&
[9]
GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
GODDARD, JD
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(04)
: 1525
-
1530
[10]
ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(11)
: 5031
-
5033
←
1
2
3
4
→
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
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
BROOKS, BR
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
LAIDIG, WD
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SAXE, P
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
GODDARD, JD
YAMAGUCHI, Y
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
YAMAGUCHI, Y
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712
SCHAEFER, HF
[J].
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
CREMER, D
论文数:
0
引用数:
0
h-index:
0
机构:
Lehrstuhl für Theoretische Chemie, Universität Köln
CREMER, D
[J].
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
FITZGERALD, G
论文数:
0
引用数:
0
h-index:
0
FITZGERALD, G
HARRISON, RJ
论文数:
0
引用数:
0
h-index:
0
HARRISON, RJ
BARTLETT, RJ
论文数:
0
引用数:
0
h-index:
0
BARTLETT, RJ
[J].
JOURNAL OF CHEMICAL PHYSICS,
1986,
85
(09)
: 5143
-
5150
[6]
3RD-ORDER MBPT GRADIENTS
FITZGERALD, G
论文数:
0
引用数:
0
h-index:
0
FITZGERALD, G
HARRISON, R
论文数:
0
引用数:
0
h-index:
0
HARRISON, R
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
LAIDIG, WD
BARTLETT, RJ
论文数:
0
引用数:
0
h-index:
0
BARTLETT, RJ
[J].
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.
GERRATT, J
论文数:
0
引用数:
0
h-index:
0
GERRATT, J
MILLS, IM
论文数:
0
引用数:
0
h-index:
0
MILLS, IM
[J].
JOURNAL OF CHEMICAL PHYSICS,
1968,
49
(04)
: 1719
-
&
[9]
GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
GODDARD, JD
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
GODDARD, JD
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(04)
: 1525
-
1530
[10]
ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
81
(11)
: 5031
-
5033
←
1
2
3
4
→