<div dir="ltr">Dear Prof Hutter, <div><br></div><div> thank you for your reply! </div><div><br></div><div>best </div><div><br></div><div>Andres Ortega-Guerrero</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mar, 12 sept 2023 a la(s) 15:17, Jürg Hutter (<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
IR and Raman intensities calculated from the vibrational analysis module<br>
have been recently updated and checked against other codes for molecular<br>
systems.<br>
Raman intensities should be available also for periodic systems if you<br>
specify PERIODIC_DIPOLE_OPERATOR T in the<br>
FORCE_EVAL/PROPERTIES/LINRES/POLAR section. However, I'm not aware of<br>
any tests of this combination of options.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of <a href="mailto:oandr...@gmail.com" target="_blank">oandr...@gmail.com</a> <<a href="mailto:oandresg15@gmail.com" target="_blank">oandresg15@gmail.com</a>><br>
Sent: Thursday, September 7, 2023 4:13 PM<br>
To: cp2k<br>
Subject: [CP2K:19230] non-resonant Raman spectra in periodic system<br>
<br>
Dear CP2K group,<br>
<br>
I was wondering if given the new release of cp2k 23.1, Is it possible to compute the Raman spectra on a periodic system (using a supercell, like a nanoribon or a 2D material) via VIBRATIONAL_ANALYSIS calculation and using the linear response in FORCE_EVAL/PROPERTIES/LINRES/POLAR ?<br>
<br>
I was wondering if you could comment on the limitations (if possible) it might present<br>
<br>
best<br>
<br>
Andres Ortega-Guerrero<br>
<br>
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