Subject: modeling high spin, d5 Fe

From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" <[email-masked]>
Date: Fri, 14 May 1993 12:59:51 -0500 (EST)

For anyone who can help with transition metal calculations --

I have need of calculating an optimized geometry and atomic charges (MEP,
Mulliken, whatever) for iron(III) tris(catecholate) 3- ion.  The iron is
a high spin, d5 species.  I want to use the geometry and charges in subsequent
molecular dynamics and/or Monte Carlo studies.  What is the recommended 
method?  In particular, how do I treat the d5 system?

I have access to G90 and G92, GAMESS, MOPAC and Hyperchem.  I can therefore 
do ab initio with or without ECPs in the basis set, UHF or CI or MCSCF, GVB, 
or I can do any one of a number of semiempirical calculations including INDO,
ZINDO/1 or /2, MNDO, AM1, PM3.  I do not have access to DFT or Xalpha 
programs.

Also, can anyone point me in the direction of previous studies of high spin
d5 iron complexes, even such as Fe(OH)6 3-?

Thanks in advance for any advice.

Doug

Douglas A. Smith
Assistant Professor of Chemistry
The University of Toledo
Toledo, OH  43606-3390

voice    419-537-2116
fax      419-537-4033
email    [email-masked]