Subject: Spin State Splitting Energy

From: "Jason Lye" <[email-masked]>
Date: Mon, 20 Oct 1997 10:30:53 -0400

Dear CCL'ers,

If it is within the capabilities of the package, I would like to use Zindo to
find the difference in energy between high-spin and low-spin electronic
configurations in iron (III) complexes.  Intially, I have optimized several
structures using an Open-shell Restricted HF (to minimize spin contamination),
however, the energies of the the low-spin (doublet) and high-spin (sextet)
structures do not agree with experimental magnetic susceptability data.

What is the best way to calculate the energy difference between different spin
states using CAChe Zindo?

If this task is beyond the capabilities of Zindo, then could someone please
recomend a method.

I will summarize responses, Thanks,
Jason

-- 

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Jason Lye,                       |    
Dye Synthesis Research Group,    |    
College Of Textiles,  Box 8301,  |            "Too much of a 
North Carolina State University, |       good thing is wonderful"
Raleigh, N.C. 27695 - 8301       |                   	 
                                 |      		 - Mae West.
      Ph:   (919) 515-6615       |                     
      [email-masked]           |         
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