TURBOMOLE Users Forum
TURBOMOLE Modules => Aoforce and Numforce => Topic started by: yeilkim23 on March 16, 2017, 04:53:24 AM
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I got two imaginary vibrational modes. The one mode I've wanted has bigger frequency value and another one is not that big. Is it due to wrong structure?
This is a part for the output
mode 1 2 3 4 5 6
frequency i454.97 i14.32 0.00 0.00 0.00 0.00
symmetry a a
IR YES YES - - - -
|dDIP/dQ| (a.u.) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
intensity (km/mol) 0.00 0.00 0.00 0.00 0.00 0.00
intensity ( % ) 0.00 0.00 0.00 0.00 0.00 0.00
please help!
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If the structure is "wrong" or not depends on what you want to do...