From owner-chemistry@ccl.net Thu Sep 1 22:43:00 2011 From: "Jason D Acchioli jdacchio .. gmail.com" To: CCL Subject: CCL: TD DFT percent contributions Message-Id: <-45376-110901221104-7482-61ExEcgEI6Yy2M6+alOZKA^^^server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 1 Sep 2011 21:10:49 -0500 Mime-Version: 1.0 (Apple Message framework v1244.3) Sent to CCL by: "Jason D'Acchioli" [jdacchio^_^gmail.com] Pedro, Many thanks for your help! Jason On Sep 1, 2011, at 5:52 PM, Pedro Silva pedros_-_ufp.edu.pt wrote: > > Sent to CCL by: Pedro Silva [pedros_-_ufp.edu.pt] >> Excited State 8: Singlet-A 3.2952 eV 376.26 nm f=0.1749 =0.000 >> 95 ->102 -0.11772 >> 96 ->100 0.64507 >> 98 ->101 -0.23293 >> I've seen several posts on calculating the percent contributions of orbitals to the specified transitions, as >> >> (coefficient)^2 x 2 x 100 = percentage. So, for 96 -> 100 above, the contribution would be 82%. What about the negative signs? From similar posts on here, I've seen that the sign is ignored. However, at the PC Gamess/Firefly site, it is stated that negative contributions should be subtracted (http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-6978-840+00.htm). Can someone help with this? > > You should subtract the contribution from deexcitations, rather than > the negative contributions. In your example, you have no > deexcitations. De-excitations would look like: > > 102 -> 95 -0.231 > 101 -> 96 0.123 > > -- > Pedro J. Silva > Associate Professor > Universidade Fernando Pessoa > Porto - Portugal > http://www2.ufp.pt/~pedros/science/science.htm> > ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu