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GENERAL 2ND-ORDER MCSCF THEORY FOR LARGE CL EXPANSIONS
被引:133
作者
:
LENGSFIELD, BH
论文数:
0
引用数:
0
h-index:
0
LENGSFIELD, BH
机构
:
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1982年
/ 77卷
/ 08期
关键词
:
D O I
:
10.1063/1.444317
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:4073 / 4083
页数:11
相关论文
共 31 条
[1]
A MULTICONFIGURATION SELF-CONSISTENT-FIELD FORMALISM UTILIZING 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
;
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
(06)
:3837
-3838
[2]
GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS
[J].
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
BROOKS, BR
;
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,
70
(11)
:5092
-5106
[3]
Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1
[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]
A QUADRATICALLY CONVERGENT MCSCF SCHEME USING FOCK OPERATORS
[J].
DAS, G
论文数:
0
引用数:
0
h-index:
0
DAS, G
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
:5775
-5779
[6]
MULTICONFIGURATION SELF-CONSISTENT FIELD (MCSCF) THEORY FOR EXCITED-STATES
[J].
DAS, G
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
DAS, G
.
JOURNAL OF CHEMICAL PHYSICS,
1973,
58
(11)
:5104
-5110
[7]
LIH POTENTIAL CURVES AND WAVEFUNCTIONS FOR X1SIGMA+, A1SIGMA+, B1PI,3SIGMA+, AND 3PI
[J].
DOCKEN, KK
论文数:
0
引用数:
0
h-index:
0
DOCKEN, KK
;
HINZE, J
论文数:
0
引用数:
0
h-index:
0
HINZE, J
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
57
(11)
:4928
-&
[8]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
[J].
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(07)
:2823
-+
[9]
ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
[J].
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
DUPUIS, M
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
:5758
-5765
[10]
GENERAL 2ND ORDER MCSCF THEORY - A DENSITY-MATRIX DIRECTED ALGORITHM
[J].
LENGSFIELD, BH
论文数:
0
引用数:
0
h-index:
0
LENGSFIELD, BH
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
73
(01)
:382
-390
←
1
2
3
4
→
共 31 条
[1]
A MULTICONFIGURATION SELF-CONSISTENT-FIELD FORMALISM UTILIZING 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
;
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
(06)
:3837
-3838
[2]
GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS
[J].
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of California, Berkeley
BROOKS, BR
;
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,
70
(11)
:5092
-5106
[3]
Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1
[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]
A QUADRATICALLY CONVERGENT MCSCF SCHEME USING FOCK OPERATORS
[J].
DAS, G
论文数:
0
引用数:
0
h-index:
0
DAS, G
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
:5775
-5779
[6]
MULTICONFIGURATION SELF-CONSISTENT FIELD (MCSCF) THEORY FOR EXCITED-STATES
[J].
DAS, G
论文数:
0
引用数:
0
h-index:
0
机构:
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
ARGONNE NATL LAB,CHEM DIV,ARGONNE,IL 60439
DAS, G
.
JOURNAL OF CHEMICAL PHYSICS,
1973,
58
(11)
:5104
-5110
[7]
LIH POTENTIAL CURVES AND WAVEFUNCTIONS FOR X1SIGMA+, A1SIGMA+, B1PI,3SIGMA+, AND 3PI
[J].
DOCKEN, KK
论文数:
0
引用数:
0
h-index:
0
DOCKEN, KK
;
HINZE, J
论文数:
0
引用数:
0
h-index:
0
HINZE, J
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
57
(11)
:4928
-&
[8]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
[J].
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
.
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(07)
:2823
-+
[9]
ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
[J].
DUPUIS, M
论文数:
0
引用数:
0
h-index:
0
DUPUIS, M
.
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(10)
:5758
-5765
[10]
GENERAL 2ND ORDER MCSCF THEORY - A DENSITY-MATRIX DIRECTED ALGORITHM
[J].
LENGSFIELD, BH
论文数:
0
引用数:
0
h-index:
0
LENGSFIELD, BH
.
JOURNAL OF CHEMICAL PHYSICS,
1980,
73
(01)
:382
-390
←
1
2
3
4
→