R2SCAN-3c for biomolecules

feature-request
1

Requesting R2SCAN-3c. Summary and Conclusions section of the paper makes the case pretty well.
https://doi.org/10.1063/5.0040021
Requires D4, gCP and a tailor-made basis set.
R2SCAN is used unmodified,which was available from libxc since 5.1.0 (current 5.1.2).
In a zoo of DFAs, R2SCAN-3c stands out for biomacromolecular studies.

1 Like
2

Thank you for the request.
This is something I also want in psi4. This will not make the 1.4 release but it should be available sooner than later.

I opened an issue on github: r2SCAN-3c implementation · Issue #2121 · psi4/psi4 · GitHub

3

I would also find this feature very useful.

Thanks for your consideration,
-frank

4

This is something that one of our developers personally wants in for 1.5. For any further updates, follow the issue. Since this is already on the dev’s to-do list, I’m going to close the topic. There’s not much more to say.