Is wb97xd functional included in CP2K?

S Ling lingsa... at gmail.com
Fri May 22 14:25:56 UTC 2015


Looks like it is only implemented in libxc v3.0.0, a version which is still 
to be released. 


On Friday, May 22, 2015 at 2:27:10 PM UTC+1, Samuel Andermatt wrote:
>
> You can use libxc with CP2K: ATOM%METHOD%XC%XC_FUNCTIONAL%LIBXC
>
> I think they should have it.
>
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