Roughly speaking, the effective couplings from ER cover a range from 0.02 meV to 17 meV, with many occurring close to 1 meV. Compared to the small-molecule naphthalene-TCNE dimer with ideal stacking, we find a stronger dependence on the diabatization method, although the differences between GMH and FCD seem minor in most cases. Of particular interest are the couplings of the two low-energy CT states, CT 0 and CT 1 , as marked in Fig. . Specifically, the LE R -CT couplings are different using ER (0.6 meV vs. 17 meV), while similar when using GMH at about 3 meV. As the ER method takes the full details of the electronic (transition) densities into account, it stands to reason that the extra details have a bigger contribution to the LE-CT couplings for more disordered structures and larger molecular building blocks.