From owner-chemistry@ccl.net Thu Apr 12 20:44:00 2012 From: "John McKelvey jmmckel],[gmail.com" To: CCL Subject: CCL: G09: TDDFT adiabatic excitation energy Message-Id: <-46686-120412204037-26482-SDvZVsytDiydtjwew10+SA{=}server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 12 Apr 2012 20:40:28 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel],[gmail.com] One might some papers on this by Stefan Grimme by Googling him and looking at his pub list . John McKelvey On Thu, Apr 12, 2012 at 1:17 PM, Vera Cathrine vera.cathrine]-[yahoo.com wrote: > > Sent to CCL by: "Vera  Cathrine" [vera.cathrine+/-yahoo.com] > Hello Everyone, > > I want to calculate the adiabatic energy difference between first excited state and the ground state for  my system. I would like to use DFT/BLYP method and TDDFT/BLYP method respectively for optimization of my geometries for these states. However, I am not sure how to calculate the gap between these state from out file. What are the keywords which I have to look for in the out files? > I would thank you for your help in advance. > Best regards, > Vera>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel]_[gmail.com