pkmis... at gmail.com
Mon Dec 23 15:28:40 CET 2013
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.
> INTENSITIES T
> NPROC_REP 1
> 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
> Thank you so much
> Best Regards-
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