[CP2K-user] [CP2K:21181] Re: Adsorption calculation

[Quentin Pessemesse]

Hello!
What you get is the electronic energy, which is roughly equivalent to the 
internal energy U. If you want the enthalpy H or free energy (G or F) you 
need a frequency calculation to get the vibrational entropy. 
Take care!
Q. 
Le mercredi 19 février 2025 à 13:33:07 UTC+1, Oksana Grinevich a écrit :

> 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. 
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/acf85b99-db11-43f0-8c81-1f458f5a73bcn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250220/2fd34dba/attachment.htm>