[CP2K:6687] How can I draw the IR spectrum density with mol format file?

S Ling lingsa... at gmail.com
Tue Jun 23 23:15:31 UTC 2015

To draw the IR spectra, you will need both the frequencies and oscillator
strengths. The oscillator strengths are not calculated by CP2K at the
moment. If your system is not too big, you may consider to calculate the IR
spectra from molecular dynamics simulations. There is a tutorial on how to
do that on the following website:



On 23 June 2015 at 19:09, farid taherkhani <faridta... at gmail.com>

> Dear All,
>  I have one vibrational frequency "mol" file which is calculated with Cp2k
> package. I have been used Molden program for opening IR frequency in mol
> format. I am able to animate all modes and see all frequencies however I am
> not able to draw IR spectrum density. How can I draw the IR spectrum
> density  with mol  format file? I have tried with Jmol program as well.
> Similar story problem can be  found for IR spectrum density. Is there any
> software or codes to visualize the IR spectrum?  I will appreciate if I get
> your  help me to visualize IR spectrum density for mol format file.
> All the best,
> Farid
> --
> 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/d/optout.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150624/6c0945ad/attachment.htm>

More information about the CP2K-user mailing list