[CP2K-user] [CP2K:13431] The result of BSSE correction

[shixun sun]

By the way, I ran the geometry optimization of the compound and when I
calculate the energy, I didn't optimize the fragments separately. I also
calculated the results and I found some relations between these parameters
but still confused, and this BSSE free interaction is a positive number
which hints that it is not stable. And I calculate the binding energy
without BSSE from the former energy calculation, it is negative but kinda
big for a weak interaction.
Looking forward to your kind reply.

shixun sun <suns... at gmail.com> 于2020年5月30日周六 下午6:19写道：

> Dear CP2K communities,
>  Recently, I met some problems with my BSSE results.
> 1. Could anyone explain what the meaning of these parameters are
> 2. As for the energy, it looks quite different from my results from energy
> calculations. And I've attached the printed energy of energy calculations.
> 3. what's the unit of the BSSE RESULTS and how can I deal with them if I
> want to calculate the binding energy. I've known that it is supposed to
> plus BSSE as for weak interaction.
> Can anyone help me?  Any answer will be appreciated.
> Millions of thanks for your reply！！！
> BEST
> SUN
>
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