Moving onto the results for solvated pHBDI -(Fig. ), some differences from the OLU -results are observed. While the inclusion of excitonic couplings between the local excitations on the chromophore and solvent molecules results in a similar redshift of ALMO-TDA excitation energies by ∼0.05 eV (comparing scheme (ii) against (i)), the addition of chromophore→solvent charge-transfer excitations to the active space makes a greater difference compared to the previous OLU -case, as indicated by a more substantial reduction in the RMSD by 0.075 eV. On the other hand, incorporating only the entanglement between chromophoresolvent occupied orbitals reduces the RMSD by approximately half, from 0.208 to 0.109 eV, which is not as accurate as the results provided by scheme (iv) for the OLU -case. These results are consistent with our earlier speculation that incorporating the entanglement of virtual models on the chromophore and solvent molecules may play a more vital role in accurately describing the lowest-lying excited state of solvated pHBDI -compared to the OLU -case. With the entanglement of both occupied and virtual orbitals taken into account (scheme (v)), excellent agreement with the full-system TDA results is achieved for pHBDI -in water, with an RMSD of 0.026 eV.