Author Topic: recompute hessian every n steps in -trans  (Read 3175 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

Arnim

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Re: recompute hessian every n steps in -trans
« 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