Transition State Optimization

Paul Fleurat-Lessard fleurat at
Wed Sep 12 08:45:41 BST 2001

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,

Fleurat-Lessard Paul                           pfleura at
Gottingen, Germany
Phone : (Int code) 49 551 5176 727

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