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Jobex: Structure Optimization and Molecular Dynamics
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recompute hessian every n steps in -trans
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Topic: recompute hessian every n steps in -trans (Read 6015 times)
jbaltrus
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recompute hessian every n steps in -trans
«
on:
July 24, 2010, 10:02:42 PM »
Is there a way in -trans optimization calculate hessian every n steps without stopping and starting the program manually? That would be really beneficial for some transition state searches
Jonas
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Arnim
Developers
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Posts: 253
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Re: recompute hessian every n steps in -trans
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Reply #1 on:
July 26, 2010, 12:36:21 PM »
Hi Jonas,
this can be done in the define menu 'stp'.
With hsfrq you can trigger a Hessian calculation every nth step.
All the best,
Arnim
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TURBOMOLE Users Forum
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Jobex: Structure Optimization and Molecular Dynamics
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recompute hessian every n steps in -trans