Vibrational Analysis

[Pankaj Mishra]

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

[Pankaj Mishra]

Dear All,

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

Thank you so much

[hut...@chem.uzh.ch]

Hi

I assume you have set the correct RUN_TYPE. Do you see any
progress of a vibrational calculation in the output file?

regards

Juerg

--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

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To: cp...@googlegroups.com
From: Pankaj Mishra
Sent by: cp...@googlegroups.com
Date: 12/23/2013 03:28PM
Subject: [CP2K:4859] Re: Vibrational Analysis

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[Pankaj Mishra]

Dear Juerg,

Thank you so much for your reply.
I am not finding anywhere printing the vibrational frequency.
My aim is to find the infra-red spectra  of water molecule. I have calculated the total dipole moment of the system  using reference as COM. But the fourier transform of the total dipole is not giving the right IR spectra.
I will also like to  know what delta_dipole mean which is also printing with total dipole.

Thank you so much