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qcscine / sparrow

https://scine.ethz.ch
BSD 3-Clause "New" or "Revised" License
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Running PM6-D3H4 or DFTB-D3(BJ) #14

Open awvwgk opened 2 years ago

awvwgk commented 2 years ago

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 commented 2 years ago

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 commented 2 years ago

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