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Electronegativity equalization: application and parametrization

✍ Scribed by Mortier, Wilfried J.; Van Genechten, Karin; Gasteiger, Johann

Book ID
111930189
Publisher
American Chemical Society
Year
1985
Tongue
English
Weight
847 KB
Volume
107
Category
Article
ISSN
0002-7863

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## Abstract The most common way to calculate charge distribution in a molecule is __ab initio__ quantum mechanics (QM). Some faster alternatives to QM have also been developed, the so‐called β€œequalization methods” EEM and ABEEM, which are based on DFT. We have implemented and optimized the EEM and