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Re: Puzzled results from MCSCF geometry optimization

Pedro Silva

Dear Panwang Zhou,

Your output states that you did not request C2v symmetry in the optimization algorithm. In your DATA deck, you should replace the C1 line by "Cnv  2" , followed by a blank line and by your geometry, suitably rotated/translated/etc to comply with the internal master frame detection conventions:

By default, the 'master frame' assumes that
1. z is the principal rotation axis (if any),
2. x is a perpendicular two-fold axis (if any),
3. xz is the sigma-v plane (if any), and
4. xy is the sigma-h plane (if any).
Use the lowest number rule that applies to your molecule.

Some programs (eg. ChemCraft) allow you to select the symmetry and automatically generated properly-formatted $DATA groups to ensure that your computation does not face trouble because of deficient adherence to those conventions.

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