[CP2K:4859] Re: Vibrational Analysis

[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


On Thursday, 9 January 2014 15:39:06 UTC+1, jgh wrote:
>
> 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<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zurich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Pankaj Mishra 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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 
>   
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