Vibrational Analysis

Pankaj Mishra pkmis... at gmail.com
Mon Dec 23 15:28:40 CET 2013


Dear All,

Please reply if you have any idea regarding this. I really need this. 

Thank you so much
 

On Tuesday, 17 December 2013 14:27:40 UTC+1, Pankaj Mishra wrote:
>
> 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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