TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: jbaltrus on July 24, 2010, 10:02:42 PM

Title: recompute hessian every n steps in -trans
Post by: jbaltrus 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

Title: Re: recompute hessian every n steps in -trans
Post by: Arnim 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