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On 11/16/2011 9:46 PM, Kimberly.Lammers wrote:
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<p>Hey Dr. Pounds,</p>
<p> </p>
<p>I can't find the wavelength of the electronic transition data
predictions in the log file. Where do I look? Did I do
something wrong?</p>
<p> </p>
<p>Thanks,</p>
<p>Kim </p>
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<br>
Look for something like this in the output log file from the ZINDO
calculation.<br>
<br>
<tt>Excitation energies and oscillator strengths:<br>
<br>
Excited State 1: Singlet-A 6.3207 eV 196.16 nm
f=0.5421<br>
12 -> 13 0.68491<br>
This state for optimization and/or second-order correction.<br>
Copying the excited state density for this state as the
1-particle RhoCI density.<br>
<br>
Excited State 2: Singlet-A 6.6241 eV 187.17 nm
f=0.0000<br>
12 -> 14 0.67966<br>
12 -> 16 0.18515<br>
<br>
Excited State 3: Singlet-A 7.8240 eV 158.47 nm
f=0.0377<br>
12 -> 15 0.64721<br>
12 -> 17 0.27850<br>
</tt><br>
<br>
<pre class="moz-signature" cols="72">--
Andrew J. Pounds, Ph.D. (<a class="moz-txt-link-abbreviated" href="mailto:pounds@theochem.mercer.edu">pounds@theochem.mercer.edu</a>)
Associate Professor of Chemistry and Computer Science
Mercer University, Macon, GA 31207 (478) 301-5627
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