CALCULATION OF NMR CHEMICAL-SHIFTS AT 2ND-ORDER MANY-BODY PERTURBATION-THEORY USING GAUGE-INCLUDING ATOMIC ORBITALS

被引：444

作者：

GAUSS, J

机构：

[1] Institut für Physikalische Chemie, Universität Karlsruhe

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85598-5

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：

Formulas for calculating NMR chemical shifts at second-order many-body perturbation theory using the gauge-including atomic orbital method are presented and their implementation is discussed. The method is applied to study correlation effects on calculated O-17 chemical shifts.

引用

页码：614 / 620

页数：7

共 56 条

[1]

AHLRICHS R, IN PRESS

[2]

ALMLOF J, 1989, CHEM PHYS LETT, V154, P83

[3]

BARLETT RJ, 1989, J PHYS CHEM-US, V93, P1697

[4] NMR SHIELDING CALCULATIONS BEYOND COUPLED HARTREE-FOCK - 2ND-ORDER CORRELATION-EFFECTS IN LOCALIZED-ORBITAL LOCAL-ORIGIN CALCULATIONS OF MOLECULES CONTAINING PHOSPHORUS [J].