[CP2K-user] [CP2K:13304] Re: Gibbs free energy using MP2 calculation

[Dhanya Ramadas]

Thank you for your reply

On Thu, 14 May 2020, 16:56 Vladimir Rybkin, <rybk... at gmail.com> wrote:

> 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:
>>
>> 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?
>>
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