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TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: golden on April 02, 2012, 07:05:12 PM

Title: how to check the final symmetry of a molecule
Post by: golden on April 02, 2012, 07:05:12 PM

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

thanks

Title: Re: how to check the final symmetry of a molecule
Post by: uwe on April 03, 2012, 11:54:26 AM

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