Ab initio molecular orbital calculations on sulphur compounds: Part I. Choice and performance of basis set
β Scribed by Colin J. Marsden; Brian J. Smith
- Book ID
- 119116026
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 588 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0166-1280
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## Abstract Uniform quality basis sets (UQβNG; __N__=3, 4, 5), with __s__ = __p__ and __s__ β __p__, and a 6β31 __G__^\*^ basis set have been optimized for the sulfur atom. These uniform quality basis sets in their uncontracted and contracted forms were used, together with other basis sets reported
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