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

[Husak Michal]

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