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Topic starter 14/10/2022 2:38 pm
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!
22/10/2022 7:36 pm
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?
Topic starter 22/10/2022 10:33 pm
@igorgordiy Hi!
It's a solid! The structure of clathrate hydrate sII.
23/10/2022 11:51 am
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!