GAUGE-INVARIANT CALCULATION OF NUCLEAR MAGNETIC SHIELDING CONSTANTS AT THE COUPLED-CLUSTER SINGLES AND DOUBLES LEVEL

被引：209
|
作者：
GAUSS, J
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.
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收藏
页码：251 / 253
页数：3
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