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

[Husak Michal]

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