A molecular dipole moment µ MLWF is obtained by restricting the sums in Equation ( ) to the Wannier centers and atomic charges assigned to the individual molecule. The sum of the molecular dipoles corresponds then to the total dipole moment of the cell. In the context of IR and Raman, a typical application of MLWFs is to compute subspectra of liquid mixtures, summing up only the molecular dipole moments of a subset of the molecules. Similarly, we employ MLWFs in this work to dissect the obtained spectra into contributions from solvent molecules (guest) and the material (host) itself, and also to analyse the spectral bands via breaking down the material into molecular units and connecting bonds. The definition of a "Wannier molecule", to which the r WC i can be uniquely assigned, is only approximately possible for framework materials. We elaborate our approach in Section 3.2.1.