Would it be possible to implement the latest double-hybrid functional - wB97M(2):
Mardirossian, N.; Head-Gordon, M., “Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional,” Journal of Chemical Physics 2018, 148(24), 241736. http://dx.doi.org/10.1063/1.5025226
It has been shown to be far superior to other double-hybrids.
Thanks in advance.
Sincerely,
Mark.
It looks like we will need to wait on LibXC to implement this rather than using out Python interface. Can you make an issue on their issues tracker (https://gitlab.com/libxc/libxc/issues)?
That will have to wait until we get an interface for double hybrids, which is going to be a bit involved.
The functional itself would be pretty easy under the new CAS approach. Can you leave it to downstream to take care of the rest and skip the double hybrid part?
Seconded. Pieces only from Libxc would be great!