DFT-D3 parameters for PBEsol

Tobias Kraemer 161brun... at gmail.com
Fri Oct 16 11:31:39 CEST 2015


Hi all,



I am doing a few test calculations with the PBEsol functional, and it 
appears that D3 parameters are not implemented for this functional (I am 
using version 2.7).
I guess it might be an option to use the parameters from PBE, but I am not 
convinced this is a good idea. On a similar note, I am wondering about the 
specification
of the potentials in this case as well, since I don't find any for PBEsol. 
I have used the specific potentials for PBE, assuming that this might be a 
valid approximation.
The presence of Rhodium in my system seems to limit the choice of 
functional to PBE (which I am currently using), PADE and BLYP. So, more 
generally I am asking 
the question if there is a way to increase the selection. How dangerous is 
it to mix potentials and functionals. Perhaps using PBE with PBEsol is an 
option, the combination of BLYP with B3LYP has been suggested somewhere on 
this forum if I am not mistaken. 

This is something I have been wondering about for a while, since I would 
like to explore a few more functionals, but I seem to be somewhat limited 
in my choice. Closely interlinked is the question for the D3 
parametrization. 

You suggestions are highly welcomed. 


Thanks 


Tobias  
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