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Basis-set convergence of nuclear magnetic shielding constants in molecular HF and MP2 calculations

✍ Scribed by de Oliveira, P J P; Jorge, F E


Book ID
111957413
Publisher
Institute of Physics
Year
2008
Tongue
English
Weight
185 KB
Volume
41
Category
Article
ISSN
0953-4075

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Study of locally dense and locally satur
✍ Robert A. Kirby; Aage E. Hansen πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 564 KB

This study demonstrates the use of uneven atomic basis sets for ab initio calculations of NMR shielding in the localized orbital/local origin (LORG) approach with norbornenone as the test case. We distinguish between locally dense sets (extended basis on target atom only) and locally saturated sets