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Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations

✍ Scribed by J. Yang; M. Dolg


Publisher
Springer
Year
2005
Tongue
English
Weight
248 KB
Volume
113
Category
Article
ISSN
1432-2234

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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