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.

引用

页码：251 / 253

页数：3

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