[CP2K-user] The result of BSSE correction

shixun sun suns... at gmail.com
Sat May 30 11:47:14 UTC 2020


Dear CP2K communities,
 Recently, I met some problems with my BSSE results. 
1. Could anyone explain what the meaning of these parameters are
2. 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.

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.  I've attached the printed energy of energy 
calculations. 
Can anyone help me?  Any answer will be appreciated.  Looking forward to 
your kind reply.

Millions of thanks for your reply!!!
BEST
Sun 
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