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Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer

✍ Scribed by Wu, Qin; Van Voorhis, Troy


Book ID
111973807
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
119 KB
Volume
2
Category
Article
ISSN
1549-9618

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## Abstract Ewald summation is used to apply semiempirical long‐range 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 Perdew‐Burke‐Ernzerhof functional, struc