Subject: freezing atoms in g03 optimizations

From: Joey Harriman <s808o=at=unb.ca>
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

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Joe Harriman
Computational Chemistry
University of New Brunswick
Room 228
Toole Hall
s808o=at=unb.ca
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