Vibrational Analysis
Pankaj Mishra
pkmis... at gmail.com
Tue Dec 17 13:27:40 UTC 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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