[CP2K-user] [CP2K:19436] How to use SCC-DFTB3-D3H5 or SCC-DFTB3-D3H4 in CP2K?

[Lewis Liu]

Dear CP2K developers and users:

    I plan to use Gromacs+CP2K to run QM/MM MD and I want to use SCC-DFTB3 
to calculate the QM region. Since I'm a a beginner of CP2K, I use Gromacs 
to generate CP2K input file with QM method PBE first. Now I need to edit 
the input file _cp2k.inp to use SCC-DFTB3.
    I'm not familiar with CP2K parameters so I have a lot of questions. How 
to add D3 dispersion correction and H5 hydrogen bond correction? Can I just 
use defulat value of *EPS_DISP* and *DISPERSION_RADIUS*? How to get 
parameters value for *D3_SCALING*? Should I need to set those parameters if 
I use *DISPERSION_PARAMETER_FILE=$CP2K_HOME/data/dftd3.dat*? Does 
*HB_SR_PARAM=4* means H4 hydrogen bond correction and *HB_SR_PARAM=5* means 
H5 hydrogen bond correction?
    I would be very appreciate if one can answer my question. I  also 
wonder if there is any example inputfile for SCC-DFTB3-D3H5 or 
SCC-DFTB3-D3H4 in CP2K.

Sciencely
Yihan Liu
2023.10.26

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