CCL: TD DFT percent contributions

 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
 <S**2>=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
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 http://chemdac.uwsp.edu