<div dir="ltr">Dear Juerg, Thank you so much for your reply. I am not finding anywhere printing the vibrational frequency. My aim is to find the infra-red spectra of water molecule. I have calculated the total dipole moment of the system using reference as COM. But the fourier transform of the total dipole is not giving the right IR spectra. I will also like to know what delta_dipole mean which is also printing with total dipole. Thank you so much On Thursday, 9 January 2014 15:39:06 UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi I assume you have set the correct RUN_TYPE. Do you see any progress of a vibrational calculation in the output file? regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Physical Chemistry Institute FAX : ++41 44 635 6838 University of Zurich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Nh01gZ_owR4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Nh01gZ_owR4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Nh01gZ_owR4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: Pankaj Mishra Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Nh01gZ_owR4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 12/23/2013 03:28PM Subject: [CP2K:4859] Re: Vibrational Analysis Dear All, Please reply if you have any idea regarding this. I really need this. Thank you so much On Tuesday, 17 December 2013 14:27:40 UTC+1, Pankaj Mishra wrote: Dear All, I am trying to get vibrational frequency of 1 water by using CP2K version 2.2.425. But i don't know why it is not printing (writing) the vibrational frequency in any file. I am writing the vibrational analysis section of my input script. &VIBRATIONAL_ANALYSIS INTENSITIES T NPROC_REP 1 &MODE_SELECTIVE &INVOLVED_ATOMS INVOLVED_ATOMS 1 2 3 RANGE 1500 3600 &END INVOLVED_ATOMS &END MODE_SELECTIVE &END VIBRATIONAL_ANALYSIS Please make your suggestions and comments if you find anything missing or wrong. Thank you so much Best Regards- Pankaj -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Nh01gZ_owR4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="Nh01gZ_owR4J" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank" onmousedown="this.href='https://groups.google.com/groups/opt_out';return true;" onclick="this.href='https://groups.google.com/groups/opt_out';return true;">https://groups.google.com/groups/opt_out</a>. </blockquote></div>