Thank you for the reply. So there is no way to print density, orbitals nor mulliken charges with <meta http-equiv="content-type" content="text/html; charset=utf-8">TDDFT? <div class="gmail_quote">On Thu, Nov 11, 2010 at 1:44 AM, <<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi calculation of RESP charges for excited states in TDDFT is not straightforward. The problem is that there is no excited state electron density available in TDDFT. It is therefore not possible to use the same procedures as for the ground state. Other methods to calculate ESP charges in the excited states are not impemented in CP2K. regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Physical Chemistry Institute FAX : ++41 44 635 6838 University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: "Pablo M. De Biase" <<a href="mailto:pablod...@gmail.com">pablod...@gmail.com</a>> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 11/11/2010 03:34AM Subject: [CP2K:2916] resp charges and excited states <div class="im"> Hello, I am trying to compute the resp charges of a particular excited state of my system but when I compute the excited state (using TDDPFT) and resp charges (using &RESP) I found out that the resp charges computed correspond to the ground state and not to the excited state I am computing. How should I use this keywords combination or adding extra keywords to make it work?I attach the input and output files.I hope you can help me.Pablo </div>-- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. [attachment "tddft-resp.tar.bz2" removed by Jürg Hutter/at/UZH] -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </blockquote></div>