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
