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Re: Vibrational frequencies for open shell systems

Alex Granovsky


The only way is to use large compute cluster and run this job in parallel.

Alex Granovsky

On Thu Oct 14 '10 12:29pm, Amir Nasser Shamkhali wrote
>Dear All
>I'm trying to calculate vibrational frequencies for a transition metal complex with 40 atoms and 5 spin multiplicity. But it seems that the analytic methods are not available for UHF type calculations with DFT methods. This calculation is very time consuming. How can I reduce it's computational time? Thanks alot.

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