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 <[email protected]> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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