[CP2K-user] [CP2K:12201] PM6 in QM QM possible?

[Matt W]

Yes, but only in an ONIOMM like subtractive method. You wouldn't be able to 
electrostatically couple the two representations.

https://www.cp2k.org/exercises:2015_cecam_tutorial:neb might give you some 
ideas.

Matt

On Saturday, September 21, 2019 at 2:08:28 PM UTC+1, B Goldf wrote:
>
> Dear Thomas
> dear all,
>
> is it possible to run
> QM / "QM" 
> eg. DFT/SE like PBE / PM6  
> via FORCE_MIXING
> in cp2k,rather than QM/"MM"?
>
> Best regards
> Bernd
>
>
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