DFTB3, Radial Distribution Function, Only O and H parameters

Egon Campos ego... at gmail.com
Sun Apr 3 16:38:05 CEST 2016


Dear all,

I'm trying to reproduce water radial distribution functions using DFTB3 and 
D3 
dispersion. But, I'm studing a solute/solvent sistem, and the interaction 
of the 
solute with the solvent (water) is well developeted. But to discribe my 
sistem, I 
need a good desciption of the water/water interaction. For this proposal, 
I'm 
using DFTB3 for the interaction water/water and get a good radial 
distibution 
function for the oxygens, and DFTB3 have shown to be a good approach for it.

In CP2K, is it possible to use DFTB3-diag only for the interaction between 
waters, 
and don't use it for the interaction of my sistem with water ? In other 
words, I only
 want to use DFTB3-diag for O and H species. 

In the input I'm using ,
"&SUBSYS
  ....

    &KIND O
       DFTB3_PARAM -0.14
    &END KIND
    &KIND H
       DFTB3_PARAM -0.05
    &END KIND

  ....
 &END SUBSYS"

and ignoring the DFTB3 parameters for the other atoms: Fe and  S. It is OK?

All the best,
Egon
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