[CP2K:352] Normal modes visualisation with molden

Teodoro Laino teodor... at gmail.com
Fri Oct 19 08:56:37 UTC 2007


the output of the normal modes at the end of cp2k resembles the one  
of Gaussian.
At the moment the output is not supported by any kind of graphical  
application (as far as I know)..
Two possibilities:

1) you can play with a fake output Gaussian (to be built by yourself)  
cut&pasting normal modes and
frequenciesin order to allow molden to read the frequencies and  
normal modes

2)wait a couple of days: i will check in the molden format (will send  
a message on this forum when it's ready).. this assumes
that you've to redo the calculations then..


On 19 Oct 2007, at 10:30, woody wrote:

> Hello,
> I want to calculate some IR-Spectra, so I did a normal mode
> (VIBRATIONAL_ANALYSIS) on my molecule. I also got normal modes but I
> cannot visualise them with molden, because molden cannot read the
> output format.
> I need molden, because with molden I can get the frequencies and
> intesities so I can plot them with gnuplot.
> Has anyone a suggestion how molden can read my output?
> Or does anyone know another visualisation tool which can do the same
> job?
> Thanks for Help
> woody
> >

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