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Calculation of the electronic structures of molecules by the nonempirical NDDO method

✍ Scribed by O. F. Sychev; Yu. K. Maksyutin

Book ID
112357549
Publisher
Springer
Year
1983
Tongue
English
Weight
410 KB
Volume
18
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES

Investigation of the conformation and el
Investigation of the conformation and electronic spectra of simple organic molecules by the NDDO method
✍ Á.I. Kiss; I. Lukovits πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 601 KB

Calculations hsve been performed by using the semi-empirical all-valenceeiectron NDDO method for the molecules ethylene. formaIdehyde, formyi fluoride, carbonyl fluoride, butadiene. acrolein , glyoxal. acrylo~ 1 fluoride, acrylic acid. @yo\aIic acid and oxalic acid. The conformational stability of t

Accurate parametrized variational calcul
Accurate parametrized variational calculations of the molecular electronic polarizability by NDDO-based methods
✍ Gudrun SchΓΌrer; Peter Gedeck; Maik Gottschalk; Timothy Clark πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 279 KB

The variational method for the calculation of the electronic polarizability of molecules within the NDDO-based semiempirical MO methods MNDO, AM1, and PM3 was parametrized to improve its accuracy. A training set of 156 compounds was used to fit 34 parameters simultaneously for 12 elements using a si