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AN EFFICIENT 2ND-ORDER MC SCF METHOD FOR LONG CONFIGURATION EXPANSIONS
被引:2624
作者
:
KNOWLES, PJ
论文数:
0
引用数:
0
h-index:
0
KNOWLES, PJ
WERNER, HJ
论文数:
0
引用数:
0
h-index:
0
WERNER, HJ
机构
:
来源
:
CHEMICAL PHYSICS LETTERS
|
1985年
/ 115卷
/ 03期
关键词
:
D O I
:
10.1016/0009-2614(85)80025-7
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:259 / 267
页数:9
相关论文
共 27 条
[11]
GUARANTEED CONVERGENCE IN GROUND-STATE MULTICONFIGURATIONAL SELF-CONSISTENT FIELD CALCULATIONS
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
JORGENSEN, P
SWANSTROM, P
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
SWANSTROM, P
YEAGER, DL
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
YEAGER, DL
[J].
JOURNAL OF CHEMICAL PHYSICS,
1983,
78
(01)
: 347
-
356
[12]
A NEW DETERMINANT-BASED FULL CONFIGURATION-INTERACTION METHOD
KNOWLES, PJ
论文数:
0
引用数:
0
h-index:
0
KNOWLES, PJ
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
HANDY, NC
[J].
CHEMICAL PHYSICS LETTERS,
1984,
111
(4-5)
: 315
-
321
[13]
GENERAL 2ND-ORDER MCSCF THEORY FOR LARGE CL EXPANSIONS
LENGSFIELD, BH
论文数:
0
引用数:
0
h-index:
0
LENGSFIELD, BH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
77
(08)
: 4073
-
4083
[14]
GENERAL 2ND ORDER MCSCF THEORY - A DENSITY-MATRIX DIRECTED ALGORITHM
LENGSFIELD, BH
论文数:
0
引用数:
0
h-index:
0
LENGSFIELD, BH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
73
(01)
: 382
-
390
[15]
A 2ND ORDER MCSCF METHOD FOR LARGE CL EXPANSIONS
LENGSFIELD, BH
论文数:
0
引用数:
0
h-index:
0
LENGSFIELD, BH
LIU, B
论文数:
0
引用数:
0
h-index:
0
LIU, B
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(01)
: 478
-
480
[16]
OPTIMIZATION AND CHARACTERIZATION OF A MULTICONFIGURATIONAL SELF-CONSISTENT FIELD (MCSCF) STATE
论文数:
引用数:
h-index:
机构:
OLSEN, J
YEAGER, DL
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
YEAGER, DL
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
JORGENSEN, P
[J].
ADVANCES IN CHEMICAL PHYSICS,
1983,
54
: 1
-
176
[17]
A COMPLETE ACTIVE SPACE SCF METHOD (CASSCF) USING A DENSITY-MATRIX FORMULATED SUPER-CI APPROACH
ROOS, BO
论文数:
0
引用数:
0
h-index:
0
机构:
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
ROOS, BO
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
TAYLOR, PR
SIEGBAHN, PEM
论文数:
0
引用数:
0
h-index:
0
机构:
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
SIEGBAHN, PEM
[J].
CHEMICAL PHYSICS,
1980,
48
(02)
: 157
-
173
[18]
MCSCF OPTIMIZATION THROUGH COMBINED USE OF NATURAL ORBITALS AND THE BRILLOUIN-LEVY-BERTHIER THEOREM
RUEDENBERG, K
论文数:
0
引用数:
0
h-index:
0
机构:
US DOE,AMES LAB,AMES,IA 50011
US DOE,AMES LAB,AMES,IA 50011
RUEDENBERG, K
CHEUNG, LM
论文数:
0
引用数:
0
h-index:
0
机构:
US DOE,AMES LAB,AMES,IA 50011
US DOE,AMES LAB,AMES,IA 50011
CHEUNG, LM
ELBERT, ST
论文数:
0
引用数:
0
h-index:
0
机构:
US DOE,AMES LAB,AMES,IA 50011
US DOE,AMES LAB,AMES,IA 50011
ELBERT, ST
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1979,
16
(05)
: 1069
-
1101
[19]
COMPARISON OF THE CONVERGENCE CHARACTERISTICS OF SOME ITERATIVE WAVEFUNCTION OPTIMIZATION METHODS
SHEPARD, R
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV, DEPT CHEM, COLUMBUS, OH 43210 USA
SHEPARD, R
SHAVITT, I
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV, DEPT CHEM, COLUMBUS, OH 43210 USA
SHAVITT, I
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV, DEPT CHEM, COLUMBUS, OH 43210 USA
SIMONS, J
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(01)
: 543
-
557
[20]
THE COMPLETE ACTIVE SPACE SCF (CASSCF) METHOD IN A NEWTON-RAPHSON FORMULATION WITH APPLICATION TO THE HNO MOLECULE
SIEGBAHN, PEM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO,NORWAY
SIEGBAHN, PEM
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO,NORWAY
ALMLOF, J
HEIBERG, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO,NORWAY
HEIBERG, A
ROOS, BO
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO,NORWAY
ROOS, BO
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(04)
: 2384
-
2396
←
1
2
3
→
共 27 条
[11]
GUARANTEED CONVERGENCE IN GROUND-STATE MULTICONFIGURATIONAL SELF-CONSISTENT FIELD CALCULATIONS
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
JORGENSEN, P
SWANSTROM, P
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
SWANSTROM, P
YEAGER, DL
论文数:
0
引用数:
0
h-index:
0
机构:
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
TEXAS A&M UNIV,DEPT CHEM,COLLEGE STN,TX 77843
YEAGER, DL
[J].
JOURNAL OF CHEMICAL PHYSICS,
1983,
78
(01)
: 347
-
356
[12]
A NEW DETERMINANT-BASED FULL CONFIGURATION-INTERACTION METHOD
KNOWLES, PJ
论文数:
0
引用数:
0
h-index:
0
KNOWLES, PJ
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
HANDY, NC
[J].
CHEMICAL PHYSICS LETTERS,
1984,
111
(4-5)
: 315
-
321
[13]
GENERAL 2ND-ORDER MCSCF THEORY FOR LARGE CL EXPANSIONS
LENGSFIELD, BH
论文数:
0
引用数:
0
h-index:
0
LENGSFIELD, BH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
77
(08)
: 4073
-
4083
[14]
GENERAL 2ND ORDER MCSCF THEORY - A DENSITY-MATRIX DIRECTED ALGORITHM
LENGSFIELD, BH
论文数:
0
引用数:
0
h-index:
0
LENGSFIELD, BH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
73
(01)
: 382
-
390
[15]
A 2ND ORDER MCSCF METHOD FOR LARGE CL EXPANSIONS
LENGSFIELD, BH
论文数:
0
引用数:
0
h-index:
0
LENGSFIELD, BH
LIU, B
论文数:
0
引用数:
0
h-index:
0
LIU, B
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
75
(01)
: 478
-
480
[16]
OPTIMIZATION AND CHARACTERIZATION OF A MULTICONFIGURATIONAL SELF-CONSISTENT FIELD (MCSCF) STATE
论文数:
引用数:
h-index:
机构:
OLSEN, J
YEAGER, DL
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
YEAGER, DL
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
JORGENSEN, P
[J].
ADVANCES IN CHEMICAL PHYSICS,
1983,
54
: 1
-
176
[17]
A COMPLETE ACTIVE SPACE SCF METHOD (CASSCF) USING A DENSITY-MATRIX FORMULATED SUPER-CI APPROACH
ROOS, BO
论文数:
0
引用数:
0
h-index:
0
机构:
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
ROOS, BO
TAYLOR, PR
论文数:
0
引用数:
0
h-index:
0
机构:
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
TAYLOR, PR
SIEGBAHN, PEM
论文数:
0
引用数:
0
h-index:
0
机构:
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
INST THEORET PHYS, S-11346 STOCKHOLM, SWEDEN
SIEGBAHN, PEM
[J].
CHEMICAL PHYSICS,
1980,
48
(02)
: 157
-
173
[18]
MCSCF OPTIMIZATION THROUGH COMBINED USE OF NATURAL ORBITALS AND THE BRILLOUIN-LEVY-BERTHIER THEOREM
RUEDENBERG, K
论文数:
0
引用数:
0
h-index:
0
机构:
US DOE,AMES LAB,AMES,IA 50011
US DOE,AMES LAB,AMES,IA 50011
RUEDENBERG, K
CHEUNG, LM
论文数:
0
引用数:
0
h-index:
0
机构:
US DOE,AMES LAB,AMES,IA 50011
US DOE,AMES LAB,AMES,IA 50011
CHEUNG, LM
ELBERT, ST
论文数:
0
引用数:
0
h-index:
0
机构:
US DOE,AMES LAB,AMES,IA 50011
US DOE,AMES LAB,AMES,IA 50011
ELBERT, ST
[J].
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1979,
16
(05)
: 1069
-
1101
[19]
COMPARISON OF THE CONVERGENCE CHARACTERISTICS OF SOME ITERATIVE WAVEFUNCTION OPTIMIZATION METHODS
SHEPARD, R
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV, DEPT CHEM, COLUMBUS, OH 43210 USA
SHEPARD, R
SHAVITT, I
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV, DEPT CHEM, COLUMBUS, OH 43210 USA
SHAVITT, I
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV, DEPT CHEM, COLUMBUS, OH 43210 USA
SIMONS, J
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(01)
: 543
-
557
[20]
THE COMPLETE ACTIVE SPACE SCF (CASSCF) METHOD IN A NEWTON-RAPHSON FORMULATION WITH APPLICATION TO THE HNO MOLECULE
SIEGBAHN, PEM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO,NORWAY
SIEGBAHN, PEM
ALMLOF, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO,NORWAY
ALMLOF, J
HEIBERG, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO,NORWAY
HEIBERG, A
ROOS, BO
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV OSLO,DEPT CHEM,OSLO,NORWAY
ROOS, BO
[J].
JOURNAL OF CHEMICAL PHYSICS,
1981,
74
(04)
: 2384
-
2396
←
1
2
3
→