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2ND-ORDER MOLLER-PLESSET PERTURBATION-THEORY AS A CONFIGURATION AND ORBITAL GENERATOR IN MULTICONFIGURATION SELF-CONSISTENT FIELD CALCULATIONS
被引:170
作者
:
JENSEN, HJA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV LUND, S-22007 LUND 7, SWEDEN
JENSEN, HJA
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV LUND, S-22007 LUND 7, SWEDEN
JORGENSEN, P
AGREN, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV LUND, S-22007 LUND 7, SWEDEN
AGREN, H
OLSEN, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV LUND, S-22007 LUND 7, SWEDEN
OLSEN, J
机构
:
[1]
UNIV LUND, S-22007 LUND 7, SWEDEN
[2]
UNIV UPPSALA, QUANTUM CHEM GRP, S-75120 UPPSALA, SWEDEN
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1988年
/ 88卷
/ 06期
关键词
:
D O I
:
10.1063/1.453884
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:3834 / 3839
页数:6
相关论文
共 16 条
[1]
PHOTOIONIZATION CROSS-SECTION CALCULATIONS OF HCL BY THE STIELTJES TECHNIQUE - EFFECT OF THE CHANNEL COUPLING
[J].
CACELLI, I
论文数:
0
引用数:
0
h-index:
0
机构:
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CACELLI, I
;
CARRAVETTA, V
论文数:
0
引用数:
0
h-index:
0
机构:
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CARRAVETTA, V
;
MOCCIA, R
论文数:
0
引用数:
0
h-index:
0
机构:
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
MOCCIA, R
.
MOLECULAR PHYSICS,
1986,
59
(03)
:385
-402
[2]
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
[3]
ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES
[J].
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,505 KING AVE,COLUMBUS,OH 43220
BATTELLE MEM INST,505 KING AVE,COLUMBUS,OH 43220
DAVIDSON, ER
.
JOURNAL OF COMPUTATIONAL PHYSICS,
1975,
17
(01)
:87
-94
[4]
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
-+
[5]
MULTIPLE STATIONARY POINT REPRESENTATIONS IN MC SCF CALCULATIONS
[J].
GOLAB, JT
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
GOLAB, JT
;
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
.
CHEMICAL PHYSICS,
1985,
93
(01)
:83
-100
[6]
PROPER CHARACTERIZATION OF MC SCF STATIONARY-POINTS
[J].
GOLAB, JT
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
GOLAB, JT
;
YEAGER, DL
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,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 C,DENMARK
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
JORGENSEN, P
.
CHEMICAL PHYSICS,
1983,
78
(02)
:175
-199
[7]
EXCITATION-ENERGIES IN BERYLLIUM - A COMPARISON OF MULTICONFIGURATIONAL LINEAR RESPONSE AND FULL CONFIGURATION-INTERACTION CALCULATIONS
[J].
GRAHAM, RL
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
GRAHAM, RL
;
YEAGER, DL
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
YEAGER, DL
;
论文数:
引用数:
h-index:
机构:
OLSEN, J
;
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
JORGENSEN, P
;
HARRISON, R
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
HARRISON, R
;
ZARRABIAN, S
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
ZARRABIAN, S
;
BARTLETT, R
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
BARTLETT, R
.
JOURNAL OF CHEMICAL PHYSICS,
1986,
85
(11)
:6544
-6549
[8]
A DIRECT, RESTRICTED-STEP, 2ND-ORDER MC SCF PROGRAM FOR LARGE-SCALE ABINITIO CALCULATIONS
[J].
JENSEN, HJA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA, INST QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
UNIV UPPSALA, INST QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
JENSEN, HJA
;
AGREN, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA, INST QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
UNIV UPPSALA, INST QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
AGREN, H
.
CHEMICAL PHYSICS,
1986,
104
(02)
:229
-250
[9]
EFFICIENT OPTIMIZATION OF LARGE-SCALE MCSCF WAVE-FUNCTIONS WITH A RESTRICTED STEP ALGORITHM
[J].
JENSEN, HJA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
JENSEN, HJA
;
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
JORGENSEN, P
;
AGREN, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
AGREN, H
.
JOURNAL OF CHEMICAL PHYSICS,
1987,
87
(01)
:451
-466
[10]
JENSEN HJA, 1984, CHEM PHYS LETT, V110, P170
←
1
2
→
共 16 条
[1]
PHOTOIONIZATION CROSS-SECTION CALCULATIONS OF HCL BY THE STIELTJES TECHNIQUE - EFFECT OF THE CHANNEL COUPLING
[J].
CACELLI, I
论文数:
0
引用数:
0
h-index:
0
机构:
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CACELLI, I
;
CARRAVETTA, V
论文数:
0
引用数:
0
h-index:
0
机构:
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CARRAVETTA, V
;
MOCCIA, R
论文数:
0
引用数:
0
h-index:
0
机构:
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
CNR,IST CHIM QUANTIST & ENERGET MOLEC,I-56100 PISA,ITALY
MOCCIA, R
.
MOLECULAR PHYSICS,
1986,
59
(03)
:385
-402
[2]
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
[3]
ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES
[J].
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,505 KING AVE,COLUMBUS,OH 43220
BATTELLE MEM INST,505 KING AVE,COLUMBUS,OH 43220
DAVIDSON, ER
.
JOURNAL OF COMPUTATIONAL PHYSICS,
1975,
17
(01)
:87
-94
[4]
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
-+
[5]
MULTIPLE STATIONARY POINT REPRESENTATIONS IN MC SCF CALCULATIONS
[J].
GOLAB, JT
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
GOLAB, JT
;
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
.
CHEMICAL PHYSICS,
1985,
93
(01)
:83
-100
[6]
PROPER CHARACTERIZATION OF MC SCF STATIONARY-POINTS
[J].
GOLAB, JT
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
GOLAB, JT
;
YEAGER, DL
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,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 C,DENMARK
AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK
JORGENSEN, P
.
CHEMICAL PHYSICS,
1983,
78
(02)
:175
-199
[7]
EXCITATION-ENERGIES IN BERYLLIUM - A COMPARISON OF MULTICONFIGURATIONAL LINEAR RESPONSE AND FULL CONFIGURATION-INTERACTION CALCULATIONS
[J].
GRAHAM, RL
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
GRAHAM, RL
;
YEAGER, DL
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
YEAGER, DL
;
论文数:
引用数:
h-index:
机构:
OLSEN, J
;
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
JORGENSEN, P
;
HARRISON, R
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
HARRISON, R
;
ZARRABIAN, S
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
ZARRABIAN, S
;
BARTLETT, R
论文数:
0
引用数:
0
h-index:
0
机构:
AARHUS UNIV, DEPT CHEM, DK-8000 AARHUS, DENMARK
BARTLETT, R
.
JOURNAL OF CHEMICAL PHYSICS,
1986,
85
(11)
:6544
-6549
[8]
A DIRECT, RESTRICTED-STEP, 2ND-ORDER MC SCF PROGRAM FOR LARGE-SCALE ABINITIO CALCULATIONS
[J].
JENSEN, HJA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA, INST QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
UNIV UPPSALA, INST QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
JENSEN, HJA
;
AGREN, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA, INST QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
UNIV UPPSALA, INST QUANTUM CHEM, S-75120 UPPSALA, SWEDEN
AGREN, H
.
CHEMICAL PHYSICS,
1986,
104
(02)
:229
-250
[9]
EFFICIENT OPTIMIZATION OF LARGE-SCALE MCSCF WAVE-FUNCTIONS WITH A RESTRICTED STEP ALGORITHM
[J].
JENSEN, HJA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
JENSEN, HJA
;
JORGENSEN, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
JORGENSEN, P
;
AGREN, H
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN
AGREN, H
.
JOURNAL OF CHEMICAL PHYSICS,
1987,
87
(01)
:451
-466
[10]
JENSEN HJA, 1984, CHEM PHYS LETT, V110, P170
←
1
2
→