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2ND AND 3RD DERIVATIVES OF VARIATIONAL ENERGY EXPRESSIONS - APPLICATION TO MULTICONFIGURATIONAL SELF-CONSISTENT FIELD WAVE-FUNCTIONS
被引:204
作者
:
PULAY, P
论文数:
0
引用数:
0
h-index:
0
机构:
EOTVOS LORAND UNIV,DEPT GEN & INORGAN CHEM,H-1364 BUDAPEST 5,HUNGARY
EOTVOS LORAND UNIV,DEPT GEN & INORGAN CHEM,H-1364 BUDAPEST 5,HUNGARY
PULAY, P
[
1
]
机构
:
[1]
EOTVOS LORAND UNIV,DEPT GEN & INORGAN CHEM,H-1364 BUDAPEST 5,HUNGARY
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1983年
/ 78卷
/ 08期
关键词
:
D O I
:
10.1063/1.445372
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:5043 / 5051
页数:9
相关论文
共 38 条
[1]
Bratoz S., 1958, COLLOQ INT CENTRE NA, V82, P287
[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]
CSASZAR P, UNPUB
[4]
A QUADRATICALLY CONVERGENT MCSCF SCHEME USING FOCK OPERATORS
DAS, G
论文数:
0
引用数:
0
h-index:
0
DAS, G
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
: 5775
-
5779
[5]
ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES
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
[J].
JOURNAL OF COMPUTATIONAL PHYSICS,
1975,
17
(01)
: 87
-
94
[6]
SELF-CONSISTENT PERTURBATION-THEORY GENERALIZATION FOR PERTURBATION-DEPENDENT NON-ORTHOGONAL BASIS SET
DODDS, JL
论文数:
0
引用数:
0
h-index:
0
DODDS, JL
MCWEENY, R
论文数:
0
引用数:
0
h-index:
0
MCWEENY, R
SADLEJ, AJ
论文数:
0
引用数:
0
h-index:
0
SADLEJ, AJ
[J].
MOLECULAR PHYSICS,
1977,
34
(06)
: 1779
-
1791
[7]
ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
DUPUIS, M
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
: 5758
-
5765
[8]
MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1978,
68
(09)
: 3998
-
4004
[9]
EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(01)
: 111
-
116
[10]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS
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)
: 1730
-
&
←
1
2
3
4
→
共 38 条
[1]
Bratoz S., 1958, COLLOQ INT CENTRE NA, V82, P287
[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]
CSASZAR P, UNPUB
[4]
A QUADRATICALLY CONVERGENT MCSCF SCHEME USING FOCK OPERATORS
DAS, G
论文数:
0
引用数:
0
h-index:
0
DAS, G
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
: 5775
-
5779
[5]
ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES
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
[J].
JOURNAL OF COMPUTATIONAL PHYSICS,
1975,
17
(01)
: 87
-
94
[6]
SELF-CONSISTENT PERTURBATION-THEORY GENERALIZATION FOR PERTURBATION-DEPENDENT NON-ORTHOGONAL BASIS SET
DODDS, JL
论文数:
0
引用数:
0
h-index:
0
DODDS, JL
MCWEENY, R
论文数:
0
引用数:
0
h-index:
0
MCWEENY, R
SADLEJ, AJ
论文数:
0
引用数:
0
h-index:
0
SADLEJ, AJ
[J].
MOLECULAR PHYSICS,
1977,
34
(06)
: 1779
-
1791
[7]
ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
DUPUIS, M
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
: 5758
-
5765
[8]
MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1978,
68
(09)
: 3998
-
4004
[9]
EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1976,
65
(01)
: 111
-
116
[10]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .2. APPLICATIONS TO LIMITED BASIS-SET SCF-MO WAVEFUNCTIONS
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)
: 1730
-
&
←
1
2
3
4
→