Gibbs free energy using MP2 calculation

[Dhanya Ramadas]

Dear CP2K experts,

I am trying to run MP2 calculations on different phases of a crystal. The aim is to calculate the Gibbs free energy at various temperatures and pressures for the crystal.  Is there a possibility for gibbs free energy calculation in CP2K?

[Vladimir Rybkin]

Dear Dhanya Ramadas,

there are free energy methods implemented:

https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/MOTION/FREE_ENERGY.html

But I am afraid using them with MP2 will be too expensive. You may compare single point energies with MP2 and computed free energy differences with DFT or smith. like this.

Yours,

Vladimir

четверг, 14 мая 2020 г., 13:03:18 UTC+2 пользователь Dhanya Ramadas написал:

[Dhanya Ramadas]

Thank you for your reply

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