freezing atoms in g03 optimizations

From: Joey Harriman <s808o=at=unb.ca>
Subject: freezing atoms in g03 optimizations
Date: Tue, 1 Jun 2004 15:51:39 -0300

Hi,
 I am trying to do a geometry optimization on a large system which contains some
 atoms
 that are involved in a transition-state structure.  I would like to fix the
 portion of
 the molecule with the TS geometry and do an optimization on the rest of the
 atoms.
 What is the best method to freeze the TS atoms?  I have been looking at the
 ModRedundant function, but am unaware of how to create the secondary input after
 the
 zmatrix for this.  Any help would be greatly appreciated.
 Thanks in advance,
 Joe Harriman
 ----------------------------------
 Joe Harriman
 Computational Chemistry
 University of New Brunswick
 Room 228
 Toole Hall
 s808o=at=unb.ca
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