Does anybody know if there is a way to calculate thermochemical quantities such as enthalpy or Gibbs free energy of a periodic system by using Quantum Espresso? I know that, for example, Gaussian is able to do it, but I wonder if the same can be done on larger systems with some other software.

Thank you!

Does anybody know if there is a way to calculate thermochemical quantities such as enthalpy or Gibbs free energy of a periodic system by using Quantum Espresso? I know that, for example, Gaussian is able to do it, but I wonder if the same can be done on larger systems with some other software.

Thank you!

Hi there!

Which compound would you like to calculate, is it a solid or just a molecule in gas or condensed phase?

@igorgordiy Hi!

It's a solid! The structure of clathrate hydrate sII.

Ok, then the Quantum Espresso seems to be a semi-proper choice.

Look at this paper https://ui.adsabs.harvard.edu/abs/2019AGUFMMR23B0091Z/abstract it might be helpful. I also inspected the documentation of QE, but have not found any references to thermochemical calculations.

You may find this article useful https://link.springer.com/article/10.1007/s11664-019-07496-w casue the authors are calculating the thermodynamic properties of solids using DFT. They do it with WIEN2K software ( http://susi.theochem.tuwien.ac.at/)

Good luck!