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THE SELF-CONSISTENT ELECTRON PAIRS METHOD FOR MULTICONFIGURATION REFERENCE STATE FUNCTIONS
被引:336
作者
:
WERNER, HJ
论文数:
0
引用数:
0
h-index:
0
WERNER, HJ
REINSCH, EA
论文数:
0
引用数:
0
h-index:
0
REINSCH, EA
机构
:
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1982年
/ 76卷
/ 06期
关键词
:
D O I
:
10.1063/1.443357
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:3144 / 3156
页数:13
相关论文
共 74 条
[1]
PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
AHLRICHS, R
LISCHKA, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
LISCHKA, H
STAEMMLER, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
STAEMMLER, V
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
KUTZELNIGG, W
[J].
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
(04)
: 1225
-
1234
[2]
MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
Institut für Physikalische Chemie und Elektrochemie, Universität Karlsruhe, 7500 Karlsruhe
AHLRICHS, R
[J].
COMPUTER PHYSICS COMMUNICATIONS,
1979,
17
(1-2)
: 31
-
45
[3]
AHLRICHS R, 1981, 5TH SEM COMP METH QU
[4]
BARRIER HEIGHT FOR ABSTRACTION REACTION OF METHYLENE WITH HYDROGEN, CH2(B-3(1))+H2-]CH3+H
BAUSCHLICHER, CW
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,COLUMBUS LABS,COLUMBUS,OH 43201
BATTELLE MEM INST,COLUMBUS LABS,COLUMBUS,OH 43201
BAUSCHLICHER, CW
[J].
CHEMICAL PHYSICS LETTERS,
1978,
56
(01)
: 31
-
34
[5]
ACCURATE ABINITIO CALCULATIONS ON SINGLET-TRIPLET SEPARATION IN METHYLENE
BAUSCHLICHER, CW
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
BAUSCHLICHER, CW
SHAVITT, I
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
SHAVITT, I
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(03)
: 739
-
743
[6]
SINGLET-TRIPLET ENERGY SEPARATIONS IN SOME HYDROCARBON DIRADICALS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
[J].
ANNUAL REVIEW OF PHYSICAL CHEMISTRY,
1979,
30
: 125
-
153
[7]
BOTSCHWINA P, COMMUNICATION
[8]
LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
BROOKS, BR
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
LAIDIG, WD
SAXE, P
论文数:
0
引用数:
0
h-index:
0
SAXE, P
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
[J].
PHYSICA SCRIPTA,
1980,
21
(3-4)
: 312
-
322
[9]
GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
70
(11)
: 5092
-
5106
[10]
INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION
BUENKER, RJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
BUENKER, RJ
PEYERIMH.SD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
PEYERIMH.SD
[J].
THEORETICA CHIMICA ACTA,
1974,
35
(01):
: 33
-
58
←
1
2
3
4
5
6
7
8
→
共 74 条
[1]
PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
AHLRICHS, R
LISCHKA, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
LISCHKA, H
STAEMMLER, V
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
STAEMMLER, V
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER
KUTZELNIGG, W
[J].
JOURNAL OF CHEMICAL PHYSICS,
1975,
62
(04)
: 1225
-
1234
[2]
MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
机构:
Institut für Physikalische Chemie und Elektrochemie, Universität Karlsruhe, 7500 Karlsruhe
AHLRICHS, R
[J].
COMPUTER PHYSICS COMMUNICATIONS,
1979,
17
(1-2)
: 31
-
45
[3]
AHLRICHS R, 1981, 5TH SEM COMP METH QU
[4]
BARRIER HEIGHT FOR ABSTRACTION REACTION OF METHYLENE WITH HYDROGEN, CH2(B-3(1))+H2-]CH3+H
BAUSCHLICHER, CW
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,COLUMBUS LABS,COLUMBUS,OH 43201
BATTELLE MEM INST,COLUMBUS LABS,COLUMBUS,OH 43201
BAUSCHLICHER, CW
[J].
CHEMICAL PHYSICS LETTERS,
1978,
56
(01)
: 31
-
34
[5]
ACCURATE ABINITIO CALCULATIONS ON SINGLET-TRIPLET SEPARATION IN METHYLENE
BAUSCHLICHER, CW
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
BAUSCHLICHER, CW
SHAVITT, I
论文数:
0
引用数:
0
h-index:
0
机构:
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210
SHAVITT, I
[J].
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(03)
: 739
-
743
[6]
SINGLET-TRIPLET ENERGY SEPARATIONS IN SOME HYDROCARBON DIRADICALS
BORDEN, WT
论文数:
0
引用数:
0
h-index:
0
BORDEN, WT
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
DAVIDSON, ER
[J].
ANNUAL REVIEW OF PHYSICAL CHEMISTRY,
1979,
30
: 125
-
153
[7]
BOTSCHWINA P, COMMUNICATION
[8]
LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION
BROOKS, BR
论文数:
0
引用数:
0
h-index:
0
BROOKS, BR
LAIDIG, WD
论文数:
0
引用数:
0
h-index:
0
LAIDIG, WD
SAXE, P
论文数:
0
引用数:
0
h-index:
0
SAXE, P
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
HANDY, NC
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
SCHAEFER, HF
[J].
PHYSICA SCRIPTA,
1980,
21
(3-4)
: 312
-
322
[9]
GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS
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
[J].
JOURNAL OF CHEMICAL PHYSICS,
1979,
70
(11)
: 5092
-
5106
[10]
INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION
BUENKER, RJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
BUENKER, RJ
PEYERIMH.SD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
UNIV BONN,LEHRSTUHL THEORET CHEM,WEGELER STR 12,D-5300 BONN,WEST GERMANY
PEYERIMH.SD
[J].
THEORETICA CHIMICA ACTA,
1974,
35
(01):
: 33
-
58
←
1
2
3
4
5
6
7
8
→