Could I easily add analytic DFT? The only new thing would be the cubic overlap RIJ tensor, I think. Would it be accessible?
A recent paper on effective-core potentials is JCP 147, 074102 (2017).
IR intensities would be helpful for educational purposes. The integration of PSI4 with WebMO lacks this feature to aid with the PSI4Education project.
Any plans to upgrade to LibXC 4.0?
As of a week and a half ago, the developer opinion was that some of Psi4’s current functional manipulation capabilities will be lost if we switch from 3.0 to 4.0, so we’re stuck at 3.0 for the time being.
@cembry There have been some issues upgrading to 4.0, but they may have been worked out. Which feature of LibXC 4.0 are you interested in out of curiosity?
Primarily SCAN+rVV10, possibly some other new functionals.
@cembry Ah, as a note rVV10 is not in LibXC and would have to be programmed separately. We have VV10 so the changes would be minor, but could take some time.
Definitely some sort of semi-quartic force field code. DBOC would be nice just because of how common it is in thermochemical schemes nowadays.