Numerical data and post-processing material

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