Vibrational Analysis

Pankaj Mishra pkmis... at gmail.com
Tue Dec 17 14:27:40 CET 2013


Dear All,

I am trying to get vibrational frequency of 1 water by using CP2K version 
2.2.425. But i don't know why it is not printing (writing) the vibrational 
frequency in any file. I am writing the vibrational analysis section of my 
input script. 

 &VIBRATIONAL_ANALYSIS
  INTENSITIES  T
  NPROC_REP 1 
   &MODE_SELECTIVE
    &INVOLVED_ATOMS
      INVOLVED_ATOMS 1 2 3
      RANGE 1500 3600
    &END INVOLVED_ATOMS
   &END MODE_SELECTIVE
 &END VIBRATIONAL_ANALYSIS

Please make your suggestions and comments if you find anything missing or 
wrong. 

Thank you so much

Best Regards-

Pankaj
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