DFTB3, Radial Distribution Function, Only O and H parameters
ego... at gmail.com
Sun Apr 3 14:38:05 UTC 2016
I'm trying to reproduce water radial distribution functions using DFTB3 and
dispersion. But, I'm studing a solute/solvent sistem, and the interaction
solute with the solvent (water) is well developeted. But to discribe my
need a good desciption of the water/water interaction. For this proposal,
using DFTB3 for the interaction water/water and get a good radial
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
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 ,
and ignoring the DFTB3 parameters for the other atoms: Fe and S. It is OK?
All the best,
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