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THE IMPACT OF HIGHER POLARIZATION BASIS-SETS ON MOLECULAR ABINITIO RESULTS .3. THE GROUND-STATE OF CL-2 IN COMPARISON WITH OTHER DIATOMICS
被引:29
作者
:
BECHERER, R
论文数:
0
引用数:
0
h-index:
0
BECHERER, R
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
机构
:
来源
:
CHEMICAL PHYSICS
|
1985年
/ 99卷
/ 03期
关键词
:
D O I
:
10.1016/0301-0104(85)80179-8
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:389 / 395
页数:7
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THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL
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[J].
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1985,
82
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898
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IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205
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BOHM, HJ
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VIENNA UNIV, INST THEORET CHEM, A-1090 VIENNA, AUSTRIA
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[J].
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THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2
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[J].
CHEMICAL PHYSICS,
1985,
98
(03)
: 381
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386
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THE GROUND-STATE POTENTIAL CURVE FOR F2
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[J].
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: 423
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[7]
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[J].
JOURNAL OF CHEMICAL PHYSICS,
1965,
42
(04)
: 1293
-
&
[9]
JANKOWSKI K, 1985, J CHEM PHYS, V82, P1412
[10]
JONSSON B, 1981, J CHEM PHYS, V74, P4566, DOI 10.1063/1.441645
←
1
2
→
共 20 条
[1]
THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL
AHLRICHS, R
论文数:
0
引用数:
0
h-index:
0
AHLRICHS, R
SCHARF, P
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SCHARF, P
EHRHARDT, C
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h-index:
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EHRHARDT, C
[J].
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(02)
: 890
-
898
[2]
IMPLEMENTATION OF AN ELECTRONIC-STRUCTURE PROGRAM SYSTEM ON THE CYBER 205
AHLRICHS, R
论文数:
0
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0
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EHRHARDT, C
SCHARF, P
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SCHINDLER, M
[J].
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1985,
6
(03)
: 200
-
208
[3]
THE IMPACT OF HIGHER POLARIZATION BASIS FUNCTIONS ON MOLECULAR AB-INITIO RESULTS .2. THE GROUND-STATES OF CO, N-2 NO, O-2, AND F2
AHLRICHS, R
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0
引用数:
0
h-index:
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AHLRICHS, R
SCHARF, P
论文数:
0
引用数:
0
h-index:
0
SCHARF, P
JANKOWSKI, K
论文数:
0
引用数:
0
h-index:
0
JANKOWSKI, K
[J].
CHEMICAL PHYSICS,
1985,
98
(03)
: 381
-
386
[4]
AHLRICHS R, UNPUB J AM CHEM SOC
[5]
THE GROUND-STATE POTENTIAL CURVE FOR F2
BLOMBERG, MRA
论文数:
0
引用数:
0
h-index:
0
BLOMBERG, MRA
SIEGBAHN, PEM
论文数:
0
引用数:
0
h-index:
0
SIEGBAHN, PEM
[J].
CHEMICAL PHYSICS LETTERS,
1981,
81
(01)
: 4
-
13
[6]
Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms
Dunning, T. H., Jr.
论文数:
0
引用数:
0
h-index:
0
机构:
Ballelle Mem Inst, Columbus, OH 43201 USA
Ballelle Mem Inst, Columbus, OH 43201 USA
Dunning, T. H., Jr.
[J].
CHEMICAL PHYSICS LETTERS,
1970,
7
(04)
: 423
-
427
[7]
Herzberg G., 1979, MOL SPECTRA MOL STRU, VIV
[8]
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
-
&
[9]
JANKOWSKI K, 1985, J CHEM PHYS, V82, P1412
[10]
JONSSON B, 1981, J CHEM PHYS, V74, P4566, DOI 10.1063/1.441645
←
1
2
→