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MULTICONFIGURATION COUPLED-CLUSTER CALCULATIONS FOR EXCITED ELECTRONIC STATES - APPLICATIONS TO MODEL SYSTEMS
被引:35
作者
:
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
机构
:
来源
:
CHEMICAL PHYSICS
|
1984年
/ 87卷
/ 02期
关键词
:
D O I
:
10.1016/0301-0104(84)85047-8
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:215 / 221
页数:7
相关论文
共 15 条
[1]
A TEST OF MULTICONFIGURATIONAL COUPLED-CLUSTER THEORY ON BE(S1)+H-2(X1-SIGMA-G+)-]BEH2(1A1)
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
CHEMICAL PHYSICS,
1983,
81
(03)
:297
-302
[2]
MULTICONFIGURATION WAVEFUNCTIONS FOR EXCITED-STATES - SELECTION OF OPTIMAL CONFIGURATIONS - B1SIGMA+ AND D1SIGMA+ STATES OF NH
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 5A3,NEW BRUNSWICK,CANADA
UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 5A3,NEW BRUNSWICK,CANADA
BANERJEE, A
;
GREIN, F
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 5A3,NEW BRUNSWICK,CANADA
UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 5A3,NEW BRUNSWICK,CANADA
GREIN, F
.
JOURNAL OF CHEMICAL PHYSICS,
1977,
66
(03)
:1054
-1062
[3]
THE COUPLED-CLUSTER METHOD WITH A MULTICONFIGURATION REFERENCE STATE
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1981,
19
(02)
:207
-216
[4]
APPLICATIONS OF MULTICONFIGURATIONAL COUPLED-CLUSTER THEORY
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(09)
:4548
-4559
[5]
ACCURATE ABINITIO CALCULATIONS ON SINGLET-TRIPLET SEPARATION IN METHYLENE
[J].
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
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(03)
:739
-743
[6]
CIZEK J, 1966, J CHEM PHYS, V45, P4256
[7]
COUPLED-CLUSTER METHOD FOR MULTIDETERMINANTAL REFERENCE STATES
[J].
JEZIORSKI, B
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA, DEPT CHEM, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA
JEZIORSKI, B
;
MONKHORST, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA, DEPT CHEM, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA
MONKHORST, HJ
.
PHYSICAL REVIEW A,
1981,
24
(04)
:1668
-1681
[8]
CONSTRUCTION OF MODEL HAMILTONIANS IN FRAMEWORK OF RAYLEIGH-SCHRODINGER PERTURBATION-THEORY
[J].
KVASNICKA, V
论文数:
0
引用数:
0
h-index:
0
机构:
CZECHOSLOVAK ACAD SCI, J HEYROVSKY INST PHYS CHEM & ELECTROCHEM, MACHOVA 7, 12138 PRAGUE 2, CZECHOSLOVAKIA
CZECHOSLOVAK ACAD SCI, J HEYROVSKY INST PHYS CHEM & ELECTROCHEM, MACHOVA 7, 12138 PRAGUE 2, CZECHOSLOVAKIA
KVASNICKA, V
.
CZECHOSLOVAK JOURNAL OF PHYSICS,
1974,
B 24
(06)
:605
-615
[9]
CORRELATION PROBLEM IN OPEN-SHELL ATOMS AND MOLECULES - NON-PERTURBATIVE LINKED CLUSTER FORMULATION
[J].
MUKHERJEE, D
论文数:
0
引用数:
0
h-index:
0
机构:
PRESIDENCY COLL,DEPT CHEM,CALCUTTA 700012,INDIA
MUKHERJEE, D
;
MOITRA, RK
论文数:
0
引用数:
0
h-index:
0
机构:
PRESIDENCY COLL,DEPT CHEM,CALCUTTA 700012,INDIA
MOITRA, RK
;
MUKHOPADHYAY, A
论文数:
0
引用数:
0
h-index:
0
机构:
PRESIDENCY COLL,DEPT CHEM,CALCUTTA 700012,INDIA
MUKHOPADHYAY, A
.
MOLECULAR PHYSICS,
1975,
30
(06)
:1861
-1888
[10]
APPLICATIONS OF A NON-PERTURBATIVE MANY-BODY FORMALISM TO GENERAL OPEN-SHELL ATOMIC AND MOLECULAR PROBLEMS - CALCULATION OF GROUND AND LOWEST PI-PISTAR SINGLET AND TRIPLET ENERGIES AND 1ST IONIZATION-POTENTIAL OF TRANS-BUTADIENE
[J].
MUKHERJEE, D
论文数:
0
引用数:
0
h-index:
0
机构:
INDIAN INST TECHNOL,DEPT CHEM,BOMBAY 76,INDIA
MUKHERJEE, D
;
MOITRA, RK
论文数:
0
引用数:
0
h-index:
0
机构:
INDIAN INST TECHNOL,DEPT CHEM,BOMBAY 76,INDIA
MOITRA, RK
;
MUKHOPADHYAY, A
论文数:
0
引用数:
0
h-index:
0
机构:
INDIAN INST TECHNOL,DEPT CHEM,BOMBAY 76,INDIA
MUKHOPADHYAY, A
.
MOLECULAR PHYSICS,
1977,
33
(04)
:955
-969
←
1
2
→
共 15 条
[1]
A TEST OF MULTICONFIGURATIONAL COUPLED-CLUSTER THEORY ON BE(S1)+H-2(X1-SIGMA-G+)-]BEH2(1A1)
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
CHEMICAL PHYSICS,
1983,
81
(03)
:297
-302
[2]
MULTICONFIGURATION WAVEFUNCTIONS FOR EXCITED-STATES - SELECTION OF OPTIMAL CONFIGURATIONS - B1SIGMA+ AND D1SIGMA+ STATES OF NH
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 5A3,NEW BRUNSWICK,CANADA
UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 5A3,NEW BRUNSWICK,CANADA
BANERJEE, A
;
GREIN, F
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 5A3,NEW BRUNSWICK,CANADA
UNIV NEW BRUNSWICK,DEPT CHEM,FREDERICTON E3B 5A3,NEW BRUNSWICK,CANADA
GREIN, F
.
JOURNAL OF CHEMICAL PHYSICS,
1977,
66
(03)
:1054
-1062
[3]
THE COUPLED-CLUSTER METHOD WITH A MULTICONFIGURATION REFERENCE STATE
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
1981,
19
(02)
:207
-216
[4]
APPLICATIONS OF MULTICONFIGURATIONAL COUPLED-CLUSTER THEORY
[J].
BANERJEE, A
论文数:
0
引用数:
0
h-index:
0
BANERJEE, A
;
SIMONS, J
论文数:
0
引用数:
0
h-index:
0
SIMONS, J
.
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(09)
:4548
-4559
[5]
ACCURATE ABINITIO CALCULATIONS ON SINGLET-TRIPLET SEPARATION IN METHYLENE
[J].
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
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1978,
100
(03)
:739
-743
[6]
CIZEK J, 1966, J CHEM PHYS, V45, P4256
[7]
COUPLED-CLUSTER METHOD FOR MULTIDETERMINANTAL REFERENCE STATES
[J].
JEZIORSKI, B
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA, DEPT CHEM, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA
JEZIORSKI, B
;
MONKHORST, HJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV FLORIDA, DEPT CHEM, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA
MONKHORST, HJ
.
PHYSICAL REVIEW A,
1981,
24
(04)
:1668
-1681
[8]
CONSTRUCTION OF MODEL HAMILTONIANS IN FRAMEWORK OF RAYLEIGH-SCHRODINGER PERTURBATION-THEORY
[J].
KVASNICKA, V
论文数:
0
引用数:
0
h-index:
0
机构:
CZECHOSLOVAK ACAD SCI, J HEYROVSKY INST PHYS CHEM & ELECTROCHEM, MACHOVA 7, 12138 PRAGUE 2, CZECHOSLOVAKIA
CZECHOSLOVAK ACAD SCI, J HEYROVSKY INST PHYS CHEM & ELECTROCHEM, MACHOVA 7, 12138 PRAGUE 2, CZECHOSLOVAKIA
KVASNICKA, V
.
CZECHOSLOVAK JOURNAL OF PHYSICS,
1974,
B 24
(06)
:605
-615
[9]
CORRELATION PROBLEM IN OPEN-SHELL ATOMS AND MOLECULES - NON-PERTURBATIVE LINKED CLUSTER FORMULATION
[J].
MUKHERJEE, D
论文数:
0
引用数:
0
h-index:
0
机构:
PRESIDENCY COLL,DEPT CHEM,CALCUTTA 700012,INDIA
MUKHERJEE, D
;
MOITRA, RK
论文数:
0
引用数:
0
h-index:
0
机构:
PRESIDENCY COLL,DEPT CHEM,CALCUTTA 700012,INDIA
MOITRA, RK
;
MUKHOPADHYAY, A
论文数:
0
引用数:
0
h-index:
0
机构:
PRESIDENCY COLL,DEPT CHEM,CALCUTTA 700012,INDIA
MUKHOPADHYAY, A
.
MOLECULAR PHYSICS,
1975,
30
(06)
:1861
-1888
[10]
APPLICATIONS OF A NON-PERTURBATIVE MANY-BODY FORMALISM TO GENERAL OPEN-SHELL ATOMIC AND MOLECULAR PROBLEMS - CALCULATION OF GROUND AND LOWEST PI-PISTAR SINGLET AND TRIPLET ENERGIES AND 1ST IONIZATION-POTENTIAL OF TRANS-BUTADIENE
[J].
MUKHERJEE, D
论文数:
0
引用数:
0
h-index:
0
机构:
INDIAN INST TECHNOL,DEPT CHEM,BOMBAY 76,INDIA
MUKHERJEE, D
;
MOITRA, RK
论文数:
0
引用数:
0
h-index:
0
机构:
INDIAN INST TECHNOL,DEPT CHEM,BOMBAY 76,INDIA
MOITRA, RK
;
MUKHOPADHYAY, A
论文数:
0
引用数:
0
h-index:
0
机构:
INDIAN INST TECHNOL,DEPT CHEM,BOMBAY 76,INDIA
MUKHOPADHYAY, A
.
MOLECULAR PHYSICS,
1977,
33
(04)
:955
-969
←
1
2
→