[CP2K:7271] Difficulty with vibrational analysis

[Natalie Austin]

Thank you for your input. I will try the mode selective for analysis of my 
clusters. I was able to use the fix method to look at modes with just co2 
on the cluster. For some reason though using the attached input the molden 
file isn't generated when I fixed certain atoms. So I had to create the 
molden file from the output manually.


On Tuesday, December 29, 2015 at 4:44:45 AM UTC-5, jgh wrote:
>
> Hi 
>
> you can try to use the MODE_SELECTIVE option of vibrational analysis. 
> This allows to zoom in to specific modes and also has restart 
> capabilities. 
>
> See an example input at 
>
> tests/QS/regtest-ot-1/H2O-VIB-MS-INT-1.inp 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
>
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