Implementing new functionals

August Melcher august... at
Tue Mar 11 18:41:36 UTC 2014

Thanks for the help, but I am still confused about how to add a new 
parameterization for the BECKE97 functional. You said I am supposed to 
follow the lead from other parameterizations, so I assume that means I 
should look at the files where the functional is parameterized and base it 
off of those. However I am not sure where to find these files and how to 
make sure that once I have created the new parameterization file the input 
file can recognize it. Can I specify a file path after PARAMETERIZATION?

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:
> 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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