Running PM6-D3H4 or DFTB-D3(BJ)

[awvwgk]

Can I use sparrow to calculate the implemented methods together with dispersion corrections? Trying -M PM6-D3H4 stops the program. Without dispersion corrections the methods implemented by sparrow are not really usable for any ground state calculation.

[nabbelbabbel]

Currently both these methods are not implemented.

Extensions of PM6 have been on our list, but so far have not made it into the code. The PM6 extensions are also a bit more work than the D3 correction for DFTB3.

For the latter we would just need to join a few things from the utilities package and Sparrow and I see this as a more realistic short term addition.
I presume that there are already parameters out there for DFTB3/OB3 ?
If so would you happen to have a reference for them?

[awvwgk]

I would prefer to use D4, of course, but D3(BJ) is better than no dispersion. For DFTB(3ob) I have listed parameters here:

https://github.com/awvwgk/simple-dftd3/blob/c3f50f48df988434af6c964f91f673e924dc1385/assets/parameters.toml#L196-L197