TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: yeilkim23 on March 16, 2017, 04:53:24 AM

Title: Got two imaginary vibrational modes
Post by: yeilkim23 on March 16, 2017, 04:53:24 AM

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!

Title: Re: Got two imaginary vibrational modes
Post by: christof.haettig on March 21, 2017, 11:43:00 AM

If the structure is "wrong" or not depends on what you want to do...