DFT and spin states

From: Sergey Gorelsky <serge ( ( at ) ) yorku.ca>
Subject: DFT and spin states
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/
 ________________________________________________________________