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HIGHER MOLECULAR-DEFORMATION DERIVATIVES OF THE CONFIGURATION-INTERACTION ENERGY
被引:36
作者
:
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
SIMONS, J
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
JORGENSEN, P
HELGAKER, TU
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
HELGAKER, TU
机构
:
[1]
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
[2]
UNIV OSLO,DEPT CHEM,OSLO,NORWAY
来源
:
CHEMICAL PHYSICS
|
1984年
/ 86卷
/ 03期
关键词
:
D O I
:
10.1016/0301-0104(84)80029-4
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:413 / 432
页数:20
相关论文
共 42 条
[1]
BANERJEE A, UNPUB CHEM PHYS
[2]
ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
[J].
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
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
:4652
-4653
[3]
ANALYTICAL FORCE-CONSTANTS FOR MCSCF WAVE-FUNCTIONS
[J].
CAMP, RN
论文数:
0
引用数:
0
h-index:
0
CAMP, RN
;
KING, HF
论文数:
0
引用数:
0
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0
KING, HF
;
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
MCIVER, JW
;
MULLALLY, D
论文数:
0
引用数:
0
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0
MULLALLY, D
.
JOURNAL OF CHEMICAL PHYSICS,
1983,
79
(02)
:1088
-1089
[4]
OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES
[J].
DALGAARD, E
论文数:
0
引用数:
0
h-index:
0
DALGAARD, E
;
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
JORGENSEN, P
.
JOURNAL OF CHEMICAL PHYSICS,
1978,
69
(08)
:3833
-3844
[5]
QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE
[J].
DALGAARD, E
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Aarhus University
DALGAARD, E
.
CHEMICAL PHYSICS LETTERS,
1979,
65
(03)
:559
-563
[6]
ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES
[J].
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,505 KING AVE,COLUMBUS,OH 43220
BATTELLE MEM INST,505 KING AVE,COLUMBUS,OH 43220
DAVIDSON, ER
.
JOURNAL OF COMPUTATIONAL PHYSICS,
1975,
17
(01)
:87
-94
[7]
MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
[J].
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
DUPUIS, M
;
KING, HF
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
KING, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1978,
68
(09)
:3998
-4004
[8]
EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
[J].
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
DUPUIS, M
;
RYS, J
论文数:
0
引用数:
0
h-index:
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机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
RYS, J
;
KING, HF
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
KING, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(01)
:111
-116
[9]
GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
[J].
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
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(04)
:1525
-1530
[10]
HELGAKER TU, UNPUB INT J QUANTUM
←
1
2
3
4
5
→
共 42 条
[1]
BANERJEE A, UNPUB CHEM PHYS
[2]
ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
[J].
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
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(08)
:4652
-4653
[3]
ANALYTICAL FORCE-CONSTANTS FOR MCSCF WAVE-FUNCTIONS
[J].
CAMP, RN
论文数:
0
引用数:
0
h-index:
0
CAMP, RN
;
KING, HF
论文数:
0
引用数:
0
h-index:
0
KING, HF
;
MCIVER, JW
论文数:
0
引用数:
0
h-index:
0
MCIVER, JW
;
MULLALLY, D
论文数:
0
引用数:
0
h-index:
0
MULLALLY, D
.
JOURNAL OF CHEMICAL PHYSICS,
1983,
79
(02)
:1088
-1089
[4]
OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES
[J].
DALGAARD, E
论文数:
0
引用数:
0
h-index:
0
DALGAARD, E
;
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
JORGENSEN, P
.
JOURNAL OF CHEMICAL PHYSICS,
1978,
69
(08)
:3833
-3844
[5]
QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE
[J].
DALGAARD, E
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Aarhus University
DALGAARD, E
.
CHEMICAL PHYSICS LETTERS,
1979,
65
(03)
:559
-563
[6]
ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES
[J].
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,505 KING AVE,COLUMBUS,OH 43220
BATTELLE MEM INST,505 KING AVE,COLUMBUS,OH 43220
DAVIDSON, ER
.
JOURNAL OF COMPUTATIONAL PHYSICS,
1975,
17
(01)
:87
-94
[7]
MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
[J].
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
DUPUIS, M
;
KING, HF
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
KING, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1978,
68
(09)
:3998
-4004
[8]
EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
[J].
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
DUPUIS, M
;
RYS, J
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
RYS, J
;
KING, HF
论文数:
0
引用数:
0
h-index:
0
机构:
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214
KING, HF
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(01)
:111
-116
[9]
GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
[J].
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
.
JOURNAL OF CHEMICAL PHYSICS,
1979,
71
(04)
:1525
-1530
[10]
HELGAKER TU, UNPUB INT J QUANTUM
←
1
2
3
4
5
→