Transition State Optimization

Peter Knowles P.J.Knowles at
Wed Sep 12 14:27:30 BST 2001

There is a trap on the cpu time for the numerical hessian calculation,
but the default value is 10^{10} seconds, ie more than 300 years. It
can be overridden with data like
and I wonder if you have something like this in your input.
At Wed, 12 Sep 2001 09:45:41 +0200 (DFT),
Paul Fleurat-Lessard wrote:
> Dear Molpro-Users,
> 	I am trying to optimize a transition state at the CCSD(T)/VTZ
> level (for an open shell, in the Restricted Open Shell formalism.)
> 	At the begining of the optimization, Molpro tries to calculate a
> numerical Hessian... but it stops before the end with an error message
> telling me that there is no CPU time left :
>  Maximum CPU time exceeded. Stopping calculation
>  However, it stops after about 10h althoug I did not have time limitation
>  for that job. It thus seems to be an internal limitation.
> 	So here is my problem : how can I tell Molpro to use more time for
> this Hessian calculation ?
> 	Thank you  in advance,
> 	Paul.
> -------------------------------------------------------------------------
> Fleurat-Lessard Paul                           pfleura at
> Gottingen, Germany
> Phone : (Int code) 49 551 5176 727
> _________________________________________________________________________

Prof. Peter J. Knowles              
Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK

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