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
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kca002
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Imaginary frequency
Last edited by kca002 on Fri Jun 15, 2007 3:34 am, edited 1 time in total.
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admin
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Imaginary frequency
yes, f//i is an imaginary frequency. If you are in the transition state, this indicates the mode which becomes soft.
Last edited by admin on Fri Jun 15, 2007 11:50 am, edited 1 time in total.