[CHM 331] Re: packet 7 exercise 3

[Andrew Pounds]

On 11/16/2011 9:46 PM, Kimberly.Lammers wrote:
>
> Hey Dr. Pounds,
>
> 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?
>
> Thanks,
>
> Kim
>

Look for something like this in the output log file from the ZINDO 
calculation.

Excitation energies and oscillator strengths:

  Excited State   1:   Singlet-A      6.3207 eV  196.16 nm  f=0.5421
       12 -> 13         0.68491
  This state for optimization and/or second-order correction.
  Copying the excited state density for this state as the 1-particle 
RhoCI density.

  Excited State   2:   Singlet-A      6.6241 eV  187.17 nm  f=0.0000
       12 -> 14         0.67966
       12 -> 16         0.18515

  Excited State   3:   Singlet-A      7.8240 eV  158.47 nm  f=0.0377
       12 -> 15         0.64721
       12 -> 17         0.27850


-- 
Andrew J. Pounds, Ph.D.  (pounds at theochem.mercer.edu)
Associate Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627

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