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NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

✍ Scribed by Gauss, Jürgen; Werner, Hans-Joachim


Book ID
120504458
Publisher
Royal Society of Chemistry
Year
2000
Tongue
English
Weight
136 KB
Volume
2
Category
Article
ISSN
1463-9076

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A direct implementation of the GIAO-MBPT
✍ Markus Kollwitz; Jürgen Gauss 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 484 KB

A direct implementation of the GIAO-MBPT(2) method for computing NMR chemical shifts is presented. Calculations for the naphthalenium (C10H~-) and anthracenium cation (CI4H+I) involving up to 288 basis functions demonstrate the applicability of the direct GIAO-MBPT(2) program for reliable prediction