Implementing new functionals

August Melcher august... at gmail.com
Thu Apr 10 21:13:18 CEST 2014


We're going to start by comparing potential energy curves for the argon 
dimer. In the original computations, Narbe used different integration grids 
for the local xc functional (250,590) and VV10 (75,302). The only place I 
know to specify a grid is under the KIND section and there it seems that I 
can only specify one grid fineness. How would I go about specifying 
different grids for the two different parts of the functional?

On Tuesday, March 4, 2014 12:30:36 PM UTC-8, August Melcher wrote:
>
> Hello,
>
> I would like to implement the ωB97X-V functional as presented in this 
> paper: http://www.ncbi.nlm.nih.gov/pubmed/24430168
> I am relatively new to CP2K so I apologize if this is a trivial question, 
> but would someone mind assisting me in implementing this functional?
>
> Thanks,
> August
>
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