[DFTB-Plus-User] About dispersion

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Dec 17 09:43:07 CET 2008


Dear Yuya Kitagawa,

>  This system contain chlorophyls, pheophytins and proteins consisted of C, N, O, H, S and Mg.

Unfortunately, up to now, the dispersion parameters had only be
determined for O, N, C, H, P (basically by Marcus Elstner, who invented
the dispersion model currently implemented). For further elements, you
can consult the original paper:

M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, and E. Kaxiras. Hydrogen
bonding and stacking interactions of nucleic acid base pairs: a
density-functional-theory based treatment. J. Chem. Phys., 114:5149,
2001. 20, 35, 36


  Best regards

   Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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