[CP2K:7715] BSSE Calculation while using two copper types

Chris Campbell chris... at gmail.com
Mon May 16 12:15:34 UTC 2016

Afternoon SL,

Apologies for the hassle but wondered if I could quickly ask a follow up 

Initially for my system using a PBE functional I optimised my Adsorbent and 
Adsorbate independently and then together, when i found the difference I 
got an interaction energy of ~25kJ/mol.

Following this BSSE fragment Calculation (using the fully optimised 
combination of Adsorbent and Adsorbate together), I get a value in the 
output of BSSE-free interaction energy: ~-20kJ/mol, which seems very 
reasonable (to me).

This energy, however , calculated for the Adsorbate and adsorbent is not 
from the independent optimisation positions so can I use this energy? or do 
I have to work backwards to calculate the BSSE correction and then apply it 
to the original -25kJ/mol?

Apologies if this is not worded very clearly.

Kindest Regards,
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