thanks all:
I want to konw what's mean the f/i in frequency analysis?
what's mean the f/i
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wsyjsrrp
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what's mean the f/i
Last edited by wsyjsrrp on Tue Nov 28, 2006 2:33 am, edited 1 time in total.
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lcyin
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what's mean the f/i
in my opinion, this means the translation including 3 degrees of freedom
Last edited by lcyin on Tue Nov 28, 2006 3:09 am, edited 1 time in total.
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admin
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what's mean the f/i
f/i stands for imaginary frequencies, which show up
a) if you are at a transition state
b) for free molecules in a box: corresponding to the translational degree of freedom of the whole molecule (this should be zero, but numerically, this is a very small number. Have a look at the eigenvector, if this is the case)
a) if you are at a transition state
b) for free molecules in a box: corresponding to the translational degree of freedom of the whole molecule (this should be zero, but numerically, this is a very small number. Have a look at the eigenvector, if this is the case)
Last edited by admin on Tue Nov 28, 2006 12:01 pm, edited 1 time in total.