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 section.
Best regards,
Michal Krompiec
On Fri, 20 Nov 2020
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
