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Shualdon / QupKake

BSD 3-Clause "New" or "Revised" License
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Suggest: CPCM-X #3

Open metma99 opened 1 month ago

metma99 commented 1 month ago

Hello: Outstanding work. Congratulations on your publications!

If you have not seen, I would like to direct your attention to the https://github.com/grimme-lab/xtb/releases/tag/v6.7.0

It offers the cpcm-x implicit solvent calculations with nice SMD corrections https://pubs.acs.org/doi/10.1021/acs.jpca.3c04382

In my hands cpcm-x really performs excellent.

Any plans in including this model?

If not, I might give a a shot?

Best regards, Markus

ghutchis commented 1 month ago

Sure. It's not super high on the list. At the moment, the biggest problem is that GFN2 gives a very small barrier to proton transfer reactions (protonation / deprotonation) vs. DFT or reality. We note that a few times in the paper - the site prediction model and the low influence of the $\Delta E$ protonation as a molecular property on the QupKake model.

So if I were looking for "what parts of the QM properties would I want to improve," the protonation energies is far above any inaccuracy in the solvation corrections. Now if you think fixing CPCM-X / SMD improves the protonation energies .. then let's talk. 😄

(Both probably need improvements - I'm just guessing that fixing solvation probably won't improve the model measurably without better protonation energies.)