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

shixun sun suns... at gmail.com
Sat May 30 10:56:56 UTC 2020

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!!!
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/c9a6972c-8b33-4906-91ee-4451898899bb%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/c9a6972c-8b33-4906-91ee-4451898899bb%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200530/10a0e596/attachment.htm>

More information about the CP2K-user mailing list