wB97M-V for excited states

Dear all,
is wB97M-V functional implemented also to compute excited states and General Excited-State Analysis ?
I’m having trouble with the convergence of 20 excited states for a molecule of 20 atoms.

Thank you in advance

Definitely yes. If you have trouble converging, try bigger xc_grid, nl_grid, and more cis_n_roots.

Thanks a lot. I will do some tests. I was already using the grid (99,590)

Best regards

We have never experienced problems with the default grid, which is SG-2 and will be much faster than EML(99,590). More roots with often help by increasing the size of the Davidson subspace.

Technically speaking it should definitey work (assuming that your molecule has enough pi and pi* orbitals for 20 low energy states).

Practically speaking, it is often the case that the wB97 functionals strongly overestimate the energies of CT states, see for example here: The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push–pull chromophores - Physical Chemistry Chemical Physics (RSC Publishing) . In that case it is probably better to use a functional with less HF-exchange or an optimally tuned RSH.