Application of semiempirical long-range
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Torsten Kerber; Marek Sierka; Joachim Sauer
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Article
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2008
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John Wiley and Sons
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English
β 258 KB
## Abstract Ewald summation is used to apply semiempirical longβrange dispersion corrections (Grimme, J Comput Chem 2006, 27, 1787; 2004, 25, 1463) to periodic systems in density functional theory. Using the parameters determined before for molecules and the PerdewβBurkeβErnzerhof functional, struc