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Can the electronegativity equalization method predict spectroscopic properties?

✍ Scribed by Verstraelen, T.; Bultinck, P.

Book ID
121471751
Publisher
Elsevier Science
Year
2015
Tongue
English
Weight
444 KB
Volume
136
Category
Article
ISSN
1386-1425

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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