[CP2K-user] [CP2K:21126] Counterpoise correction with Grimme D4

[Holger Sassnick]

Hello,

lately I have been trying to calculate the adsorption energy of water in 
the CAU-23 MOF with different XC functionals. To avoid the quite 
significant BSSE of CP2K's MOLOPT basis sets, I had to apply a counterpoise 
correction.

However, when using the Grimme D4 method the obtained values didn't really 
make sense as they resulted in a positive interaction energy (I have 
attached the corresponding input and output files). The  same calculation 
with the PBE functional or PBE + Grimme D3 gives a negative interaction 
energy (the absolute value is also significantly smaller).

I was wondering whether this is a bug in the code? Would it be possible 
that the ghost atoms are not properly treated by the interface to the DFTD4 
library?

I would be very grateful for some feedback.

Thanks in advance and all the best,
Holger 

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