hello!
i'm trying to run a geometry optimization of VOporphine with C4v symmetry,
but i keep on getting the message ERROR 4. POLYHE, which then shuts down
the calculation. it's not a problem with the geometry input, because i've
used the same geometry with different metals, and i've tried 2 different
porphyrin ligands, both C4v. the error occurs independent of basis and
lower numerical integration. when i put the V in the plane of the
porphine, it ran for one optimization cycle, then moved it out of the plane
and gave the same error. the same molecule runs nornally with C2v symmetry.

i'd appreciate any insight into this problem.

Laura J. Michelsen
Lichtenberger Research Group
Department of Chemistry
University of Arizona
Office: Marvel, Room 314
Phone: 621-4472
Email: ljmichel_at_u.arizona.edu
Received on 2004-03-15 18:22:05