[CP2K-user] [CP2K:21172] Adsorption calculation

[Oksana Grinevich]

Hello everyone!

I calculate energies for systems 'molecule+graphene sheet'. I use GTH 
pseudopotentials, PBE functional, and D3 Grimme approach. After calculating 
total energies of the bonded system, I calculate energies for lone molecule 
and lone graphene. After this action (E for bonded - E for lone graphene - 
E for lone molecule) I get the energy that can be assosiated with the 
adsorption energy.

So, my question is what kind of energy I obtain in it? Is it dG (which 
includes both enthalpy+entropy components) or it's only the enthalpy? 

Can I also understand the type of forces (electrostatic or specific one) 
through these calculation only?

Thank you for advance. 

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