B3LYP Geometry Optimization

John S. Sears gtg390f at mail.gatech.edu
Mon Jan 26 05:47:41 GMT 2004

I'm doing some large B3LYP geometry optimizations with MOLPRO 2002.6.
The RKS-SCF procedure converges fine.  However, when OPTG starts the
geometry optimization it produces the following error:

 0 0 0

If anyone has seen this and can offer some advice, I would greatly
appreciate it.

John Steven Sears
Center for Computational Molecular Science and Technology
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Office: Boggs 3-19
Phone: 404-385-1310
Email: john.sears at chemistry.gatech.edu

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