Numerical data and post-processing material

Source data and post-processing scripts iso_acetone contains: x,y,z subdirectories of the individual x-y-z-boost calculations. Data and post-processing instructons for the absorption spectrum of isolated acetone molecule emb_acetone contains: data/x,data/y,data/z subdirectories of the individual x-y-z-boost calculations. Data and post-processing instructons for the absorption spectrum of embedded acetone molecule in the water cluster. w_in_w_source contains: iso,w1_iter,w2_iter,w3_iter_w4_iter,w5_iter subdirectories of z-boost calculations for isolated water and embedded water (1 up to 5 embedding water molecules) Data and post-processing instruction to obtain spectra. comp_constraints contains: Fig7 and Fig8 data and post-processing instructions to obtain Figs. 7 and 8 of Section 4.5