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We investigate the coupling of different quantum-embedding approaches with athird molecular-mechanics layer, which can be either polarizable ornon-polarizable. In particular, such a coupling is discussed for the multilevelfamilies of methods, in which the system is divided into an active and aninactive orbital spaces. The computational cost of the resulting three layersapproaches is reduced by treating the long-range interactions at the classicallevel.The methods developed are tested against the calculation of theexcitation energies of molecular systems in aqueous solution, for which anatomistic description of the environment is crucial to correctly reproduce thespecific solute-solvent interactions, such as hydrogen bonding. In particular,we present the results obtained for three different moieties, acrolein,pyridine and para-nitroaniline, showing that an almost perfect agreement withexperimental data can be achieved when the relevant physico-chemicalinteractions are included in the modeling of the condensed phase.

Combining Multilevel Hartree Fock and Multilevel Coupled Cluster with Molecular Mechanics: a Study of Electronic Excitations in Solutions