OLU - pHBDI - To quantify the entanglement of chromophore and solvent atomic orbitals in each of the frontier orbitals (p) of solvated chromophores, we employe equations in Appendix C to obtain the weights of these frontier orbitals from basis functions on the chromophore (w In Table , the weights are clearly more intuitive in the Löwdin basis, for which the values are consistently between 0 and 1. Meanwhile, all chromophore-solvent weights (w ′ AE ) vanish due to the orthogonality between Löwdin basis functions on the chromophore and those on solvent molecules. Essentially, each frontier orbital can be written as