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An improved iterative Extended Hückel method for conjugated molecules

✍ Scribed by James R. Hoyland

Publisher
Springer
Year
1970
Tongue
English
Weight
275 KB
Volume
18
Category
Article
ISSN
1432-2234

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Fast geometry optimization using a modif
Fast geometry optimization using a modified extended Hückel method: Results for molecules containing H, C, N, O, and F
✍ Steven L. Dixon; Peter C. Jurs 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 927 KB

A semiempirically parameterized version of the extended Huckel molecular orbital method has been combined with an efficient quasi-Newton Broyden-Fletcher-Goldfarb-Shannon (BFGS) optimization algorithm to obtain accurate geometries for compounds containing H, C, N, 0, and F. The requirement of only o