BSSE for each frame of a trajectory

[Matt W]

Hi,

I don't think you can do this directly, but what you can do is multiple 
REFTRAJ runs. One with the full system, one with just one part of the 
system, one with one part of the system and the basis from the other(s), 
etc. and then post process.

Matt

On Friday, August 3, 2018 at 6:21:24 PM UTC+1, ganta.... at gmail.com wrote:
>
> Dear CP2K users/team,
>
> Is it possible to calculate BSSE of each frame of a trajectory, by giving 
> the trajectory file as an input. (Like REFTRAJ). Please let me know
>
> Have a nice weekend. 
>
> Thanks and Regards,
> Prasanth.
>
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