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Re^3: Speeding-up optimization and vibrational analysis

Vladimir A. Mironov
vladimir.a.mironov@gmail.com

Your log file looks terrible. I don't really know, what reason could lead to such a conversion. When I ran your input file for some iterations (direct) all works fine. Possibly it is a hardware problem.
Check your memory and/or hdd for errors.


On Thu Dec 16 '10 7:30pm, Danas wrote
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>Thank you for your answers.

>I attached bellow the log file of the molecule that I mentioned in my first message.
>As you will see in the attachment there is a message concerning linear dependence.
>As for a direct calculation, I think that the calculation time will increase dramatically. I shall try another process without HESS=CALC. It will take, probably, several days on my computer (2.4 GHz Intel dual processor T8300. The firefly implementation on a linux cluster is still pending)
>Please have a look at the log file and give me a hint.

[ This message was edited on Thu Dec 16 '10 at 8:14pm by the author ]

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