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Imaginary frequency

Posted: Fri Jun 15, 2007 3:34 am
by kca002
Hi

I performed a frequency calculation on a structure that I beleived is the transition state and I have a frequency (only one) that is
f/i= 1.287716 THz 8.090957 2PiTHz 42.953573 cm-1 5.325566 meV

Does the i in f/i represent negative (imaginary) frequency? There is no i in other frequencies.

Thanks!

Imaginary frequency

Posted: Fri Jun 15, 2007 11:50 am
by admin
yes, f//i is an imaginary frequency. If you are in the transition state, this indicates the mode which becomes soft.