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A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) METHOD
被引:124
作者
:
BESLER, BH
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
BESLER, BH
[
1
]
SCUSERIA, GE
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
SCUSERIA, GE
[
1
]
SCHEINER, AC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
SCHEINER, AC
[
1
]
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
SCHAEFER, HF
[
1
]
机构
:
[1]
UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1988年
/ 89卷
/ 01期
关键词
:
D O I
:
10.1063/1.455477
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:360 / 366
页数:7
相关论文
共 37 条
[21]
AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
PULAY, P
论文数:
0
引用数:
0
h-index:
0
机构:
Hungarian Academy of Sciences, Research Group for Inorganic Chemistry, Budapest
PULAY, P
[J].
MOLECULAR PHYSICS,
1969,
17
(02)
: 197
-
&
[22]
AB-INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .2. FORCE CONSTANTS OF WATER
PULAY, P
论文数:
0
引用数:
0
h-index:
0
PULAY, P
[J].
MOLECULAR PHYSICS,
1970,
18
(04)
: 473
-
&
[23]
AB-INITIO CALCULATION OF FORCE FIELD OF ETHYLENE
PULAY, P
论文数:
0
引用数:
0
h-index:
0
PULAY, P
MEYER, W
论文数:
0
引用数:
0
h-index:
0
MEYER, W
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1971,
40
(01)
: 59
-
&
[24]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF AMMONIA FROM HARTREE-FOCK CALCULATIONS
PULAY, P
论文数:
0
引用数:
0
h-index:
0
PULAY, P
MEYER, W
论文数:
0
引用数:
0
h-index:
0
MEYER, W
[J].
JOURNAL OF CHEMICAL PHYSICS,
1972,
57
(08)
: 3337
-
&
[25]
A FULL COUPLED-CLUSTER SINGLES AND DOUBLES MODEL - THE INCLUSION OF DISCONNECTED TRIPLES
PURVIS, GD
论文数:
0
引用数:
0
h-index:
0
PURVIS, GD
BARTLETT, RJ
论文数:
0
引用数:
0
h-index:
0
BARTLETT, RJ
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(04)
: 1910
-
1918
[26]
THE ANALYTIC CONFIGURATION-INTERACTION GRADIENT-METHOD - APPLICATION TO THE CYCLIC AND OPEN ISOMERS OF THE S-3 MOLECULE
RICE, JE
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
RICE, JE
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
AMOS, RD
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
HANDY, NC
LEE, TJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
LEE, TJ
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1986,
85
(02)
: 963
-
968
[27]
VIBRATIONAL-ENERGY LEVELS OF FORMALDEHYDE
ROMANOWSKI, H
论文数:
0
引用数:
0
h-index:
0
机构:
IIT, DEPT CHEM, CHICAGO, IL 60616 USA
ROMANOWSKI, H
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
机构:
IIT, DEPT CHEM, CHICAGO, IL 60616 USA
BOWMAN, JM
HARDING, LB
论文数:
0
引用数:
0
h-index:
0
机构:
IIT, DEPT CHEM, CHICAGO, IL 60616 USA
HARDING, LB
[J].
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(09)
: 4155
-
4165
[28]
THE SHAPE-DRIVEN GRAPHICAL UNITARY-GROUP APPROACH TO THE ELECTRON CORRELATION-PROBLEM - APPLICATION TO THE ETHYLENE MOLECULE
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA
SAXE, P
FOX, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA
FOX, DJ
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA
SCHAEFER, HF
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA
HANDY, NC
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
77
(11)
: 5584
-
5592
[29]
SCHAEFER HF, 1984, QUANTUM CHEM DEV AB
[30]
A HIGH-RESOLUTION STUDY OF THE NU-3-BAND OF THE AMMONIUM ION (NH4+) BY VELOCITY MODULATION LASER-ABSORPTION SPECTROSCOPY
SCHAFER, E
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
SCHAFER, E
SAYKALLY, RJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
SAYKALLY, RJ
ROBIETTE, AG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
ROBIETTE, AG
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
80
(09)
: 3969
-
3977
←
1
2
3
4
→
共 37 条
[21]
AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
PULAY, P
论文数:
0
引用数:
0
h-index:
0
机构:
Hungarian Academy of Sciences, Research Group for Inorganic Chemistry, Budapest
PULAY, P
[J].
MOLECULAR PHYSICS,
1969,
17
(02)
: 197
-
&
[22]
AB-INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .2. FORCE CONSTANTS OF WATER
PULAY, P
论文数:
0
引用数:
0
h-index:
0
PULAY, P
[J].
MOLECULAR PHYSICS,
1970,
18
(04)
: 473
-
&
[23]
AB-INITIO CALCULATION OF FORCE FIELD OF ETHYLENE
PULAY, P
论文数:
0
引用数:
0
h-index:
0
PULAY, P
MEYER, W
论文数:
0
引用数:
0
h-index:
0
MEYER, W
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1971,
40
(01)
: 59
-
&
[24]
FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF AMMONIA FROM HARTREE-FOCK CALCULATIONS
PULAY, P
论文数:
0
引用数:
0
h-index:
0
PULAY, P
MEYER, W
论文数:
0
引用数:
0
h-index:
0
MEYER, W
[J].
JOURNAL OF CHEMICAL PHYSICS,
1972,
57
(08)
: 3337
-
&
[25]
A FULL COUPLED-CLUSTER SINGLES AND DOUBLES MODEL - THE INCLUSION OF DISCONNECTED TRIPLES
PURVIS, GD
论文数:
0
引用数:
0
h-index:
0
PURVIS, GD
BARTLETT, RJ
论文数:
0
引用数:
0
h-index:
0
BARTLETT, RJ
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(04)
: 1910
-
1918
[26]
THE ANALYTIC CONFIGURATION-INTERACTION GRADIENT-METHOD - APPLICATION TO THE CYCLIC AND OPEN ISOMERS OF THE S-3 MOLECULE
RICE, JE
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
RICE, JE
AMOS, RD
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
AMOS, RD
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
HANDY, NC
LEE, TJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
LEE, TJ
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720
SCHAEFER, HF
[J].
JOURNAL OF CHEMICAL PHYSICS,
1986,
85
(02)
: 963
-
968
[27]
VIBRATIONAL-ENERGY LEVELS OF FORMALDEHYDE
ROMANOWSKI, H
论文数:
0
引用数:
0
h-index:
0
机构:
IIT, DEPT CHEM, CHICAGO, IL 60616 USA
ROMANOWSKI, H
BOWMAN, JM
论文数:
0
引用数:
0
h-index:
0
机构:
IIT, DEPT CHEM, CHICAGO, IL 60616 USA
BOWMAN, JM
HARDING, LB
论文数:
0
引用数:
0
h-index:
0
机构:
IIT, DEPT CHEM, CHICAGO, IL 60616 USA
HARDING, LB
[J].
JOURNAL OF CHEMICAL PHYSICS,
1985,
82
(09)
: 4155
-
4165
[28]
THE SHAPE-DRIVEN GRAPHICAL UNITARY-GROUP APPROACH TO THE ELECTRON CORRELATION-PROBLEM - APPLICATION TO THE ETHYLENE MOLECULE
SAXE, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA
SAXE, P
FOX, DJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA
FOX, DJ
SCHAEFER, HF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA
SCHAEFER, HF
HANDY, NC
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA
HANDY, NC
[J].
JOURNAL OF CHEMICAL PHYSICS,
1982,
77
(11)
: 5584
-
5592
[29]
SCHAEFER HF, 1984, QUANTUM CHEM DEV AB
[30]
A HIGH-RESOLUTION STUDY OF THE NU-3-BAND OF THE AMMONIUM ION (NH4+) BY VELOCITY MODULATION LASER-ABSORPTION SPECTROSCOPY
SCHAFER, E
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
SCHAFER, E
SAYKALLY, RJ
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
SAYKALLY, RJ
ROBIETTE, AG
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
UNIV READING,DEPT CHEM,READING RG6 2AD,BERKS,ENGLAND
ROBIETTE, AG
[J].
JOURNAL OF CHEMICAL PHYSICS,
1984,
80
(09)
: 3969
-
3977
←
1
2
3
4
→