✦ LIBER ✦

Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals

✍ Scribed by Jürgen Gauss

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 518 KB
Volume: 191
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85598-5

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✦ Synopsis

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 ~70 chemical shifts,