Optimized and parallelized implementatio
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R. SvobodovΓ‘ VaΕekovΓ‘; J. KoΔa
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Article
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2005
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John Wiley and Sons
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English
β 258 KB
## 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 soβcalled βequalization methodsβ EEM and ABEEM, which are based on DFT. We have implemented and optimized the EEM and