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Re: it takes so long, when will it will converge?

Alex Granovsky


normally, it will take several dozens of geometry update steps.

To speed up convergence, I'd suggest you to use delocalized
coordinates (DLCs). To this end, add $contrl nzvar=1 $end to
your input and resubmit. Do not forget to update geometry using
the best one (i.e. the one having the lowest energy).

Kind regards,
Alex Granovsky

On Fri Sep 27 '13 3:17pm, aiyixin wrote
>Hi prof.
>the  geometry optimization have run so long? when it wil converge? please     help me check the log file.thank you very much!

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