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Evaluation of small Gaussian basis sets for ab-initio calculations on biologically active molecules

✍ Scribed by P. Graf; E. L. Mehler


Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
596 KB
Volume
20
Category
Article
ISSN
0020-7608

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## 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