[DFTB-Plus-User] About dispersion

hmanzano at labein.es hmanzano at labein.es
Wed Dec 17 09:55:17 CET 2008

Dear all,

>Unfortunately, up to now, the dispersion parameters had only be
>determined for O, N, C, H, P

If I  understood OK from the dftb+ manual, you need the polarizabilities 
of the atoms, the charge, and a covalent radius, and then the dispersion 
parameters are calculated from them acording to some formulas in the 

 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

So you can serch only the experimental or theoretical  atomic static 
polarizabilities for your atoms. Please correct me if I am in a mistake, I 
have started with dftb+ just few time ago. I attach two articles with 
static polarizabilities for the elements from Li to Ca.

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

Are the Mg-X slako tables in the web-page? Is there any Mg-Si interaction?


Hegoi Manzano Moro

e-mail:  hmanzano at labein.es 
Tel:   94 607 3300  ext. 2774
Fax: +34-946073349

Nanomaterials on construction , NANOC.
C/ Geldo, edif 700
Parque Tecnológico de Bizkaia
48160 Derio, Bizkaia
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