We now move from the well-ordererd, small molecule naphthalene-TCNE dimer to a disordered cluster of larger molecules and investigate the sensitivity of LE-CT coupling elements based on GW -BSE on the different diabatization methods and if eventual differences propagate to different answers in dynamic models of conversion between LE and CT states. Specifically, we study an amorphous morphology with low-donor content (< 10 mol%), composed of fullerene (C 60 ) and 5,6,11,12-tetraphenyltetracene (rubrene). Because of the low-donor content, a C 60 cluster will surround the donor molecule, making the interaction between the single donor molecule with a close shell of neighboring C 60 acceptors representative of the properties of the system as a whole. These complexes are therefore meaningful candidates for a computational analysis of the influence of donor-acceptor conformations and environment polarization effects in the GW -BSE/MM framework introduced in Sec. 2.2 and its consequence on the conversion dynamics between initially excited LE on rubrene (LE R ) to CT excitations.