[CP2K-user] [CP2K:16139] Adsorption enthalpy and free energy in cp2k

[Gayathri Vijayakumar]

Hello users,

I am currently simulating the adsorption of an H2 gas on a surface.  I 
performed an opt+freq calculation in gaussian for the gas, lattice, and 
gas+lattice separately and got three files that list the corrections like 
this,

 Zero-point correction=                           0.010180 
(Hartree/Particle)
 Thermal correction to Energy=                    0.010971
 Thermal correction to Enthalpy=                  0.011288
 Thermal correction to Gibbs Free Energy=         0.007538
Then using these corrections from each of the output files, I determined 
the adsorption enthalpy, free energy using the formula similar to binding 
energies 
E(Binding)=E(adsorbate-adsorbent system)-E(adsorbent)-E(adsorbate)

I would now like to compare my gaussian results with those from cp2k. The 
results for the pure gas phase were matching well but in the case of cp2k, 
it is mentioned in the manual that thermochemistry calculation is performed 
only for gas-phase molecules. So how can determine these energy corrections 
for the lattice in cp2k or is there some alternate way which I am missing? 

Can someone please let me know how to determine the adsorption 
enthalpy/free energy of a gas molecule adsorbed to a surface in cp2k at a 
specific temperature and pressure?

Thank you.

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