学术探索
学术期刊
新闻热点
数据分析
智能评审
立即登录
GAUGE-INVARIANT CALCULATION OF NUCLEAR MAGNETIC SHIELDING CONSTANTS AT THE COUPLED-CLUSTER SINGLES AND DOUBLES LEVEL
被引:209
作者
:
GAUSS, J
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,DEPT CHEM,AUSTIN,TX 78712
GAUSS, J
STANTON, JF
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TEXAS,INST THEORET CHEM,DEPT CHEM,AUSTIN,TX 78712
STANTON, JF
机构
:
[1]
UNIV TEXAS,INST THEORET CHEM,DEPT CHEM,AUSTIN,TX 78712
[2]
UNIV TEXAS,INST THEORET CHEM,DEPT BIOCHEM,AUSTIN,TX 78712
来源
:
JOURNAL OF CHEMICAL PHYSICS
|
1995年
/ 102卷
/ 01期
关键词
:
D O I
:
10.1063/1.469397
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
:
The gauge-including atomic orbital (GIAO) method for the gauge-invariant calculation of nuclear magnetic shielding constants has been implemented at the coupled-cluster singles and doubles (CCSD) level. A brief description of the theory and its computational requirements is provided. Finally, the GIAO-CCSD method is applied to calculate nuclear shielding constants of N2O with two different basis sets, the larger of which contains 153 contracted Gaussian functions. © 1995 American Institute of Physics.
引用
收藏
页码:251 / 253
页数:3
相关论文
共 40 条
[1]
VIBRATION-ROTATION BANDS OF N-15(2)O-16-N-14(2)O-18
AMIOT, C
论文数:
0
引用数:
0
h-index:
0
机构:
CNRS,LAB PHYS MOLEC & OPTIQUE ATMOSPH,BATIMENT 220,91405 ORSAY,FRANCE
CNRS,LAB PHYS MOLEC & OPTIQUE ATMOSPH,BATIMENT 220,91405 ORSAY,FRANCE
AMIOT, C
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1976,
59
(03)
: 380
-
395
[2]
BARTLETT RJ, 1994, REV COMPUTATION CHEM, V5
[3]
ELECTRON-CORRELATED CALCULATIONS OF THE NUCLEAR SHIELDING CONSTANTS AND SHIELDING POLARIZABILITIES FOR H2, N2, HF AND CO
BISHOP, DM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Ottawa, Ottawa
BISHOP, DM
CYBULSKI, SM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Ottawa, Ottawa
CYBULSKI, SM
[J].
MOLECULAR PHYSICS,
1993,
80
(01)
: 209
-
211
[4]
NMR SHIELDING CALCULATIONS BEYOND COUPLED HARTREE-FOCK - 2ND-ORDER CORRELATION-EFFECTS IN LOCALIZED-ORBITAL LOCAL-ORIGIN CALCULATIONS OF MOLECULES CONTAINING PHOSPHORUS
BOUMAN, TD
论文数:
0
引用数:
0
h-index:
0
机构:
HC ORSTED INST,DEPT PHYS CHEM,DK-2100 COPENHAGEN 0,DENMARK
HC ORSTED INST,DEPT PHYS CHEM,DK-2100 COPENHAGEN 0,DENMARK
BOUMAN, TD
HANSEN, AE
论文数:
0
引用数:
0
h-index:
0
机构:
HC ORSTED INST,DEPT PHYS CHEM,DK-2100 COPENHAGEN 0,DENMARK
HC ORSTED INST,DEPT PHYS CHEM,DK-2100 COPENHAGEN 0,DENMARK
HANSEN, AE
[J].
CHEMICAL PHYSICS LETTERS,
1990,
175
(04)
: 292
-
299
[5]
CALCULATIONS OF MAGNETIC-PROPERTIES .2. ELECTRON-CORRELATED NUCLEAR SHIELDING CONSTANTS FOR 9 SMALL MOLECULES
CYBULSKI, SM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Ottawa, Ottawa
CYBULSKI, SM
BISHOP, DM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Ottawa, Ottawa
BISHOP, DM
[J].
JOURNAL OF CHEMICAL PHYSICS,
1993,
98
(10)
: 8057
-
8064
[6]
SELF-CONSISTENT PERTURBATION-THEORY OF DIAMAGNETISM .1. GAUGE-INVARIANT LCAO METHOD FOR NMR CHEMICAL-SHIFTS
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
机构:
DARTMOUTH COLL, DEPT CHEM, HANOVER, NH 03755 USA
DARTMOUTH COLL, DEPT CHEM, HANOVER, NH 03755 USA
DITCHFIELD, R
[J].
MOLECULAR PHYSICS,
1974,
27
(04)
: 789
-
807
[7]
GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1989,
90
(02)
: 1007
-
1023
[8]
FRISCH MJ, 1989, INT J QUANTUM CHEM S, V23, P363
[9]
CALCULATION OF NUCLEAR MAGNETIC SHIELDINGS .8. GAUGE INVARIANT MANY-BODY PERTURBATION METHOD
FUKUI, H
论文数:
0
引用数:
0
h-index:
0
机构:
Kitami Institute of Technology, Kitami 090
FUKUI, H
MIURA, K
论文数:
0
引用数:
0
h-index:
0
机构:
Kitami Institute of Technology, Kitami 090
MIURA, K
MATSUDA, H
论文数:
0
引用数:
0
h-index:
0
机构:
Kitami Institute of Technology, Kitami 090
MATSUDA, H
[J].
JOURNAL OF CHEMICAL PHYSICS,
1992,
96
(03)
: 2039
-
2043
[10]
FUKUI T, 1994, J CHEM PHYS, V100, P6608
←
1
2
3
4
→
共 40 条
[1]
VIBRATION-ROTATION BANDS OF N-15(2)O-16-N-14(2)O-18
AMIOT, C
论文数:
0
引用数:
0
h-index:
0
机构:
CNRS,LAB PHYS MOLEC & OPTIQUE ATMOSPH,BATIMENT 220,91405 ORSAY,FRANCE
CNRS,LAB PHYS MOLEC & OPTIQUE ATMOSPH,BATIMENT 220,91405 ORSAY,FRANCE
AMIOT, C
[J].
JOURNAL OF MOLECULAR SPECTROSCOPY,
1976,
59
(03)
: 380
-
395
[2]
BARTLETT RJ, 1994, REV COMPUTATION CHEM, V5
[3]
ELECTRON-CORRELATED CALCULATIONS OF THE NUCLEAR SHIELDING CONSTANTS AND SHIELDING POLARIZABILITIES FOR H2, N2, HF AND CO
BISHOP, DM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Ottawa, Ottawa
BISHOP, DM
CYBULSKI, SM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Ottawa, Ottawa
CYBULSKI, SM
[J].
MOLECULAR PHYSICS,
1993,
80
(01)
: 209
-
211
[4]
NMR SHIELDING CALCULATIONS BEYOND COUPLED HARTREE-FOCK - 2ND-ORDER CORRELATION-EFFECTS IN LOCALIZED-ORBITAL LOCAL-ORIGIN CALCULATIONS OF MOLECULES CONTAINING PHOSPHORUS
BOUMAN, TD
论文数:
0
引用数:
0
h-index:
0
机构:
HC ORSTED INST,DEPT PHYS CHEM,DK-2100 COPENHAGEN 0,DENMARK
HC ORSTED INST,DEPT PHYS CHEM,DK-2100 COPENHAGEN 0,DENMARK
BOUMAN, TD
HANSEN, AE
论文数:
0
引用数:
0
h-index:
0
机构:
HC ORSTED INST,DEPT PHYS CHEM,DK-2100 COPENHAGEN 0,DENMARK
HC ORSTED INST,DEPT PHYS CHEM,DK-2100 COPENHAGEN 0,DENMARK
HANSEN, AE
[J].
CHEMICAL PHYSICS LETTERS,
1990,
175
(04)
: 292
-
299
[5]
CALCULATIONS OF MAGNETIC-PROPERTIES .2. ELECTRON-CORRELATED NUCLEAR SHIELDING CONSTANTS FOR 9 SMALL MOLECULES
CYBULSKI, SM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Ottawa, Ottawa
CYBULSKI, SM
BISHOP, DM
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, University of Ottawa, Ottawa
BISHOP, DM
[J].
JOURNAL OF CHEMICAL PHYSICS,
1993,
98
(10)
: 8057
-
8064
[6]
SELF-CONSISTENT PERTURBATION-THEORY OF DIAMAGNETISM .1. GAUGE-INVARIANT LCAO METHOD FOR NMR CHEMICAL-SHIFTS
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
机构:
DARTMOUTH COLL, DEPT CHEM, HANOVER, NH 03755 USA
DARTMOUTH COLL, DEPT CHEM, HANOVER, NH 03755 USA
DITCHFIELD, R
[J].
MOLECULAR PHYSICS,
1974,
27
(04)
: 789
-
807
[7]
GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN
DUNNING, TH
论文数:
0
引用数:
0
h-index:
0
DUNNING, TH
[J].
JOURNAL OF CHEMICAL PHYSICS,
1989,
90
(02)
: 1007
-
1023
[8]
FRISCH MJ, 1989, INT J QUANTUM CHEM S, V23, P363
[9]
CALCULATION OF NUCLEAR MAGNETIC SHIELDINGS .8. GAUGE INVARIANT MANY-BODY PERTURBATION METHOD
FUKUI, H
论文数:
0
引用数:
0
h-index:
0
机构:
Kitami Institute of Technology, Kitami 090
FUKUI, H
MIURA, K
论文数:
0
引用数:
0
h-index:
0
机构:
Kitami Institute of Technology, Kitami 090
MIURA, K
MATSUDA, H
论文数:
0
引用数:
0
h-index:
0
机构:
Kitami Institute of Technology, Kitami 090
MATSUDA, H
[J].
JOURNAL OF CHEMICAL PHYSICS,
1992,
96
(03)
: 2039
-
2043
[10]
FUKUI T, 1994, J CHEM PHYS, V100, P6608
←
1
2
3
4
→