New functional: wB97M(2) double hybrid functional from Head-Gordon et al

[mairon000]

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.

[dgasmith]

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)?

[susilehtola]

That will have to wait until we get an interface for double hybrids, which is going to be a bit involved.

[dgasmith]

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?

[loriab]

Seconded. Pieces only from Libxc would be great!