Subject: CCL:Keeping coordinates fixed in g03 ONIOM calculation

From: "Crous Werner <wcrous/at/sun.ac.za>" <wcrous/at/sun.ac.za>
Date: Thu, 12 May 2005 18:19:26 +0200

Hello CCL

I have a problem in fixing the Cartesian coordinates in an ONIOM
calculation with g03. I have used opt=(Modredundant) and I did give the
correct input after the cartesian coordinates, but when I run the
calculation my coordinates are changed in the MM-layer and do not stay
fixed. Is it possible to fix the coordinates in g03? I would really
appreciate any help. Thank you.

Werner 

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Werner Crous

MSc. student

Department of Chemistry and Polymer Science

University of Stellenbosch

South Africa

Tel. +27  218083779

Cell. +27 824093822

Email:wcrous/at/sun.ac.za

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