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Liu X liuxj at iccas.ac.cn
Wed Dec 29 06:08:39 GMT 2004


Dear molpro users
I did some fre. cal. then put it to molden to visualize imaginary modes
In molpro output I get the  Imaginary Vibration, but I can not find the
Imaginary Vibration in molden 

part of my input and output are as follows:
input 

frequencies
put,molden,test.molden 

molpro output
Imaginary Vibration  Wavenumber
     Nr             [1/cm]
     1             2554.95
     2                5.50
     3                3.49
     4                0.04 

Low Vibration      Wavenumber
     Nr             [1/cm]
     1                0.10
     2                0.16
     3                4.05
     4               57.76
     5              137.48 

  Vibration        Wavenumber
     Nr             [1/cm]
     1              155.90
     2              328.15
     3              467.41
     4              614.21
     5              921.74
     6             1215.93
     7             1285.44
     8             1322.91
     9             1440.58
    10             1751.94
    11             1930.92 

thanks for your responding 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 





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