Transition State Optimization
Paul Fleurat-Lessard
fleurat at lcp.u-psud.fr
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,
Paul.
-------------------------------------------------------------------------
Fleurat-Lessard Paul pfleura at gwdg.de
MAX-PLANCK-INSTITUT Fur STRoMUNGSFORSCHUNG
Gottingen, Germany
Phone : (Int code) 49 551 5176 727
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