[QE-users] PBEh-3c, HSE-3c, sHF-3c functional equivalent in Quantum Espresso

[Michal Krompiec]

Hi Michal,
No, -3c functionals aren’t available because they contain additional
non-standard correction terms and are designed to work with a specific GTO
basis set. You can control the fraction of exact exchange with exx_fraction
in the &SYSTEM section.
Best regards,
Michal Krompiec

On Fri, 20 Nov 2020 at 20:28, Husak Michal <Michal.Husak at vscht.cz> wrote:

> Hi
>
>
> I work on a specific problem - study of H proton transfer in molecular
> cocrystals.
>
> Standard functionals (PBE, PBE0, B3LYP) produce incorrect results.
>
> Details:
>
> https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201809381
>
>
> I would like to test in Qunatum Espresso the suggested functionals with
>
> higher % of exact exchange ...
>
>
> Namely:
>
> PBEh-3c, HSE-3c, sHF-3c (implemented in CRYSTAL17 code)
>
>
> I see only "hse" in funct.f90  as supported ...
>
> Maybe there is some way how to replicate the mentioned functionals
>
> results in Quantum Espresso ?
>
>
> Michal Husak
>
> UCT Prague
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