[DFTB-Plus-User] Dispersion model (SlaterKirkwood)

[张超]

Dear Ben,

Thank you for your answer.  Whether Slater-Kirkwood model  is more accurate than the UFF dispersion ?


In addition, I do not know about that 'check for re-hybridization during the calculation'. What I need to do?
The code about dispersion is as follows,

Dispersion = SlaterKirkwood{
 PolarRadiusCharge =HybridDependentPol{
  C={
   CovalentRadius[Angstrom]=0.77
    HybridPolarisations [Angstrom^3, Angstrom,]={
    1.382 1.382 1.382 1.064 1.064 1.064 3.8 3.8 3.8 3.8 3.8 3.8 2.5
}
} 
}
}                  

Thank you!
chao 



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20121219/5f95bb9f/attachment.htm>