Re: Resuming an optimization


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Posted by Jellby on June 07, 2007 at 18:22:40:

In Reply to: Re: Resuming an optimization posted by Valera on June 07, 2007 at 13:50:29:

: Unfortunately, there is no an automatic procedure to restart optimization calculation.
: You have to look at the output file, and find out latest geometry (for example, in slapaf output), or if you kept molden files - in $Project.geom.molden.
: Update the geometry in the seward input, and restart your calculation.

That's unfortunate, indeed. The method you propose will still miss the updated Hessian and trust radius information...

Thanks


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if B is 1s22s22p1, what is Li?

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