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DIRECT MINIMIZATION IN MC SCF THEORY - THE QUASI-NEWTON METHOD
被引:300
作者
:
EADE, RHA
论文数:
0
引用数:
0
h-index:
0
EADE, RHA
ROBB, MA
论文数:
0
引用数:
0
h-index:
0
ROBB, MA
机构
:
来源
:
CHEMICAL PHYSICS LETTERS
|
1981年
/ 83卷
/ 02期
关键词
:
D O I
:
10.1016/0009-2614(81)85480-2
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:362 / 368
页数:7
相关论文
共 13 条
[1]
EXPONENTIAL TRANSFORMATION OF MOLECULAR-ORBITALS - QUADRATICALLY CONVERGENT SCF PROCEDURE .1. GENERAL FORMULATION AND APPLICATION TO CLOSED-SHELL GROUND-STATES
DOUADY, J
论文数:
0
引用数:
0
h-index:
0
机构:
CEN,CEA,DEPT RECH FONDAMENTALE,CHIM ORGAN PHYS LAB,EQUIPE RECH 20,F-38041 GRENOBLE,FRANCE
DOUADY, J
ELLINGER, Y
论文数:
0
引用数:
0
h-index:
0
机构:
CEN,CEA,DEPT RECH FONDAMENTALE,CHIM ORGAN PHYS LAB,EQUIPE RECH 20,F-38041 GRENOBLE,FRANCE
ELLINGER, Y
SUBRA, R
论文数:
0
引用数:
0
h-index:
0
机构:
CEN,CEA,DEPT RECH FONDAMENTALE,CHIM ORGAN PHYS LAB,EQUIPE RECH 20,F-38041 GRENOBLE,FRANCE
SUBRA, R
LEVY, B
论文数:
0
引用数:
0
h-index:
0
机构:
CEN,CEA,DEPT RECH FONDAMENTALE,CHIM ORGAN PHYS LAB,EQUIPE RECH 20,F-38041 GRENOBLE,FRANCE
LEVY, B
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(03)
: 1452
-
1462
[2]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(07)
: 2823
-
+
[3]
GARTON D, 1975, QUANTUM CHEM STATE A
[4]
GARTON D, 1974, THEORETICAL CHEMISTR, V1, P34
[5]
GEOMETRIES AND ENERGIES OF EXCITED-STATES OF O-3 FROM ABINITIO POTENTIAL-ENERGY SURFACES
HAY, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
UNIV CALIF,LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
HAY, PJ
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
UNIV CALIF,LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
DUNNING, TH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1977,
67
(05)
: 2290
-
2303
[6]
APPLICATION OF UNITARY GROUP-METHODS TO CONFIGURATION-INTERACTION CALCULATIONS
HEGARTY, D
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Queen Elizabeth College, University of London, London, W8 7AH, Campden Hill Road
HEGARTY, D
ROBB, MA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Queen Elizabeth College, University of London, London, W8 7AH, Campden Hill Road
ROBB, MA
[J].
MOLECULAR PHYSICS,
1979,
38
(06)
: 1795
-
1812
[7]
GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
HUZINAGA, S
[J].
JOURNAL OF CHEMICAL PHYSICS,
1965,
42
(04)
: 1293
-
&
[8]
COMPUTATIONAL EXPERIENCE WITH QUADRATICALLY CONVERGENT MINIMISATION METHODS
MURTAGH, BA
论文数:
0
引用数:
0
h-index:
0
MURTAGH, BA
SARGENT, RWH
论文数:
0
引用数:
0
h-index:
0
SARGENT, RWH
[J].
COMPUTER JOURNAL,
1970,
13
(02)
: 185
-
&
[9]
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
[10]
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
→
共 13 条
[1]
EXPONENTIAL TRANSFORMATION OF MOLECULAR-ORBITALS - QUADRATICALLY CONVERGENT SCF PROCEDURE .1. GENERAL FORMULATION AND APPLICATION TO CLOSED-SHELL GROUND-STATES
DOUADY, J
论文数:
0
引用数:
0
h-index:
0
机构:
CEN,CEA,DEPT RECH FONDAMENTALE,CHIM ORGAN PHYS LAB,EQUIPE RECH 20,F-38041 GRENOBLE,FRANCE
DOUADY, J
ELLINGER, Y
论文数:
0
引用数:
0
h-index:
0
机构:
CEN,CEA,DEPT RECH FONDAMENTALE,CHIM ORGAN PHYS LAB,EQUIPE RECH 20,F-38041 GRENOBLE,FRANCE
ELLINGER, Y
SUBRA, R
论文数:
0
引用数:
0
h-index:
0
机构:
CEN,CEA,DEPT RECH FONDAMENTALE,CHIM ORGAN PHYS LAB,EQUIPE RECH 20,F-38041 GRENOBLE,FRANCE
SUBRA, R
LEVY, B
论文数:
0
引用数:
0
h-index:
0
机构:
CEN,CEA,DEPT RECH FONDAMENTALE,CHIM ORGAN PHYS LAB,EQUIPE RECH 20,F-38041 GRENOBLE,FRANCE
LEVY, B
[J].
JOURNAL OF CHEMICAL PHYSICS,
1980,
72
(03)
: 1452
-
1462
[2]
GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1970,
53
(07)
: 2823
-
+
[3]
GARTON D, 1975, QUANTUM CHEM STATE A
[4]
GARTON D, 1974, THEORETICAL CHEMISTR, V1, P34
[5]
GEOMETRIES AND ENERGIES OF EXCITED-STATES OF O-3 FROM ABINITIO POTENTIAL-ENERGY SURFACES
HAY, PJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
UNIV CALIF,LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
HAY, PJ
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF,LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
UNIV CALIF,LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
DUNNING, TH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1977,
67
(05)
: 2290
-
2303
[6]
APPLICATION OF UNITARY GROUP-METHODS TO CONFIGURATION-INTERACTION CALCULATIONS
HEGARTY, D
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Queen Elizabeth College, University of London, London, W8 7AH, Campden Hill Road
HEGARTY, D
ROBB, MA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Queen Elizabeth College, University of London, London, W8 7AH, Campden Hill Road
ROBB, MA
[J].
MOLECULAR PHYSICS,
1979,
38
(06)
: 1795
-
1812
[7]
GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
论文数:
0
引用数:
0
h-index:
0
HUZINAGA, S
[J].
JOURNAL OF CHEMICAL PHYSICS,
1965,
42
(04)
: 1293
-
&
[8]
COMPUTATIONAL EXPERIENCE WITH QUADRATICALLY CONVERGENT MINIMISATION METHODS
MURTAGH, BA
论文数:
0
引用数:
0
h-index:
0
MURTAGH, BA
SARGENT, RWH
论文数:
0
引用数:
0
h-index:
0
SARGENT, RWH
[J].
COMPUTER JOURNAL,
1970,
13
(02)
: 185
-
&
[9]
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
[10]
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
→