[CP2K:4859] Re: Vibrational Analysis

[hut... at 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... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
---------------------------------------------------------------

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

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
  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at http://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/groups/opt_out.