The solvent molecules were described using different embedding potentials when computing the one-photon absorption spectra. In PE-type calculations, a hierarchy of models are usually introduced when describing the parameters entering Eqs. 3 and 4. The hierarchy is based on the order of the static electric moments (0 for charge, 1 for dipole and so on) or the polarizability tensors (0 for non-polarizable, 1 for isotropic and 2 for fully anisotropic dipoledipole polarizabilities). With such a definition, water can be described by either TIP3P (M0P0, i.e. a charge based model without polarizabilities), the WAT model To quantify how a spectrum S compares with a reference spectrum S ref the integral δ dev (S,