𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio molecular orbital calculations on sulphur compounds: Part I. Choice and performance of basis set

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Ab initio calculations on sulfur-contain
✍ R. A. Poirier; R. Daudel; P. G. Mezey; I. G. Csizmadia πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 462 KB

## Abstract Uniform quality basis sets (UQ‐NG; __N__=3, 4, 5), with __s__ = __p__ and __s__ β‰  __p__, and a 6‐31 __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

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