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Topics - fjoodaki

#1
General / The Tail-Correction in RASPA
February 08, 2021, 09:33:58 PM
Hi!

I tried to use the tail-correction in RASPA. I found that the tail-correction portion of total energy is very high for low loading. I checked the RASPA source code. I found that when we turn on the tail-correction on RASPA, RASPA calculates the host-host tail-correction and adds it up to the host-guest and guest-guest tail correction portion.
Since, in adsorption problems, we are not interested in the host-host interactions, I was wondering why does RASPA calculate the tail-correction for the host-host interactions?

Thank you in advance for your guidance.

Best Regards,
Faramarz