how to check the final symmetry of a molecule

Started by golden, April 02, 2012, 07:05:12 PM

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golden

Dear All,
   After optimizing a geometry at a defined symmetry, how can I conform it has retained the initial symmetry?

thanks


uwe

Hi,

you assume that a given symmetry could be overwritten by an optimization. This is not the case. Look in your control file for $symmetry. Whatever symmetry is given there will be used and enforced, no matter what you do. The only program which changes the symmetry is define - your friendly input generator  ;)

Regards,

Uwe