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Jobex: Structure Optimization and Molecular Dynamics
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how to check the final symmetry of a molecule
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Topic: how to check the final symmetry of a molecule (Read 5930 times)
golden
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how to check the final symmetry of a molecule
«
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
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uwe
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Re: how to check the final symmetry of a molecule
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Reply #1 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
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TURBOMOLE Users Forum
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Jobex: Structure Optimization and Molecular Dynamics
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how to check the final symmetry of a molecule