Subject: broken symmetry calculations using DFT methods

From: Anna Fuezery <fuzery$at$nmrfam.wisc.edu>
Date: Tue, 23 Mar 2004 18:31:50 -0600

Hi everyone,

I would like to carry out some broken symmetry calculations on di-iron
clusters using DFT methods and the Gaussian program.  I have searched for
articles on this subject, and although I have found many none seem to describe the
practical aspects of how to do such calculations (eg. keywords to
include in the input file).  Do I just include the Guess=Mix keywords in
the route section or do I need to add anything else?  Furthermore, can I
still use this option for di-iron clusters where one of the irons has been
reduced (the Gaussian manual says the Guess=Mix keywords are for
producing wavefunctions for singlet states and a reduced di-iron
cluster would not fall in this category)?

Any help is appreciated.  Thanks,

Anna Fuzery
University of Wisconsin - Madison
Department of Biochemistry - John Markley Lab
433 Babcock Dr.
Madison, WI 53706-1544
(608) 262-4687 ext. 3118
fuzery$at$nmrfam.wisc.edu