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NMR shielding tensors for density fitted local second-order Mo̸ller-Plesset perturbation theory using gauge including atomic orbitals

✍ Scribed by Loibl, Stefan; Schütz, Martin


Book ID
120429514
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
874 KB
Volume
137
Category
Article
ISSN
0021-9606

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Calculation of NMR chemical shifts at se
✍ Jürgen Gauss 📂 Article 📅 1992 🏛 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,