[DFTB-Plus-User] Any chance to mimic by DFBT+ the results of hybrid functional (B3LYP. PBE0) ?

[Jan Knaup]

Dear Michal,

many Christmases ago I something similar together with Ben Hourahine and
Christof Köhler:
https://pubs.acs.org/doi/10.1021/jp0688097

Best,
Jan


Husak Michal via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
schrieb am Mi., 28. Dez. 2022, 08:51:

> Hi
>
>
> I need to observe by molecular dynamic jumping on H atom between O and N
> in molecular crystals.
>
> The effect is visible during molecular dynamic runs (when I use meta-GGA
> or hybrid functionals) .
>
> DBFT+ molecular dynamic run doe snot see the effect - it makes the O-H
> bond breaking impossible .
>
>
> Is there any way to calibrate DFBT+ for given system to be able to
> reproduce rSCAN or PBE0 results ?
>
>
> The key reason of this effort - the molecular dynamic calculation by the
> rSCAN/PBE0 are extremely computation expensive so we can not make them for
> enough big systems ...
>
> We even must do PIMD to include NQE effect = 16x more power require ...
>
>
> Michal Husak
>
> UCT Prague
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