[CP2K-user] The result of BSSE correction

shixun sun suns... at gmail.com
Sat May 30 10:19:06 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. 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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