Hi guys,<br><br>Our colleague from Lincoln Lab, Roshi Aggarwal, has very nice Raman spectra of neat benzenethiol with high frequency resolution and wants to compare them with spectra calculated from TD-DFT. Does anybody wants to do this? The tricky thing is that the spectra aren&#39;t in gas phase, so single-molecule calculations wouldn&#39;t work. One probably need to do MD and then DFT. That maybe a reasonable paper with an experimentalist.<br>
<br>Semion<br clear="all"><br>********************************************<br>Semion K. Saikin, PhD<br>Department of Chemistry and Chemical Biology<br>Harvard University<br>12 Oxford Street, Cambridge, MA 02138<br>email: <a href="mailto:saykin@fas.harvard.edu">saykin@fas.harvard.edu</a><br>
phone: (619)212-6649<br>********************************************<br><br>