GIAO-MBPT(3) AND GIAO-SDQ-MBPT(4) CALCULATIONS OF NUCLEAR MAGNETIC SHIELDING CONSTANTS

被引：110
作者：
GAUSS, J
机构：
[1] Institut für Physikalische Chemie, Universität Karlsruhe
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 229卷 / 03期
关键词：
D O I：
10.1016/0009-2614(94)01031-5
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 approach for the calculation of NMR chemical shifts has been implemented at third- and fourth-order many-body perturbation theory with the latter restricted to single, double, and quadruple excitations. Results obtained for HF, H2O, NH3, CH4, CO, N-2, HCN, and F-2 suggest that higher-order effects in the perturbative treatment of electron correlation are important for the accurate theoretical prediction of nuclear magnetic shielding constants.
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页码：198 / 203
页数：6
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