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A study of electronegativity equalization

✍ Scribed by Nalewajski, Roman F.

Book ID
111873366
Publisher
American Chemical Society
Year
1985
Tongue
English
Weight
814 KB
Volume
89
Category
Article
ISSN
0022-3654

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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 “equalization methods” EEM and ABEEM, which are based on DFT. We have implemented and optimized the EEM and