Subject: DFT and spin states

From: Sergey Gorelsky <[email-masked]>
Date: Tue, 14 Mar 2000 20:03:33 -0500 (EST)

Recently we started to study some open shell transition metal
complexes where the electronic states can be spin doublets and spin
quartets. We are interested to estimate the energy difference between spin
doublet and spin quartet states.

     I wonder how well different DFT functionals perform for open shell
systems? 

Do LSDA and GGA functionals "favour" low-spin or high-spin states?

How well hydrid functionals (like B3LYP) work for a prediction of
relative energy of different spin states?    

I will summarize the replies if this question is of interest to CCL.
________________________________________________________________  

  Sergey Gorelsky, M. Sc.                   
         Department of Chemistry, York University                        
         4700 Keele St., Toronto, Ontario M3J 1P3, Canada            
         tel.(416) 736-2100 ext#77720 and ext#70131
         fax:(416) 736-5936   
  http://www.chem.yorku.ca/                                   
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