Calculation of NMR chemical shifts at se
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Jürgen Gauss
📂
Article
📅
1992
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Elsevier Science
🌐
English
⚖ 518 KB
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,