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how to exclude certain frequencies
Dear Dr. Granovsky, developers and users of FireFly,
Can you help me how to exclude certain frequencies from
nornal mode analysis in FF job.
PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY! - said the
nothing more to DO this. I see one imaginagy frequency of
rotation of whole system after a frequency of reaction motion. But programm excluded both 2
imaginary ones and so
following six frequencies too taking them as a rot and trans, but one of these six is a
vibration, so i got
erroneous entropy, enthalpy etc.
Hope you help, Eldar Mamin.
Tue Feb 21 '12 9:01am
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