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The 'Variable Electronegativity ' Method. II. Pyrrole

✍ Scribed by Brown, RD; Heffernan, ML

Book ID
120623650
Publisher
Commonwealth Scientific and Industrial Research Organisation Publishing
Year
1959
Tongue
English
Weight
557 KB
Volume
12
Category
Article
ISSN
0004-9425

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Optimized and parallelized implementatio
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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