We are looking into large molecule containing Co atom with ligands (49 atoms). With def2-TZVP basis, it comes to 1057 basis functions. We are interested in using wB97X-D and wB97M-V functionals.
What performance-enhancing options can we use for such calculation?
Default settings should be good enough for SCF energies and derivatives. Or you can use RI-J/occ-RI-K for geometry optimization.
The current recommendation in the manual (4.6.8) is to set “RI_J false” with occ-RI-K - are these two approximations compatible for geometry optimization at this time? I just get a segfault with 6.3 when I attempt to use RI-J and occ-RI-K at the same time.
can you provide a small sample input?