Numerical data and post-processing material

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