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Vibrational frequencies for open shell systems
Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com
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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Thu Oct 14 '10 12:29pm
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