Restarting the Numerical Gradient procedure

Posted by Marcin Andrzejak on April 01, 2009 at 12:34:53:

I have problems with caspt2 geometry optimization during the numerical gradient calculations, which crash from time to time at various steps of the procedure (different steps with every attempt I make). The return message I get is INTERNAL ERROR and "Some inconsistency of the code was detected). However, I believe that with persistence I can complete the calculations if it were possible to restart the Numerical Gradient computation at the step at which it has crashed (not from the 1st step).

I have noticed a large file in the working directory with extension Restart so I hope it is possible, but I could not find in the manual how it is done.

I would very much appreciate help in this matter!
Marcin

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: I have problems with caspt2 geometry optimization during the numerical gradient calculations, which crash from time to time at various steps of the procedure (different steps with every attempt I make). The return message I get is INTERNAL ERROR and "Some inconsistency of the code was detected). However, I believe that with persistence I can complete the calculations if it were possible to restart the Numerical Gradient computation at the step at which it has crashed (not from the 1st step). : I have noticed a large file in the working directory with extension Restart so I hope it is possible, but I could not find in the manual how it is done. : I would very much appreciate help in this matter! : Marcin :

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