[CP2K:6690] Re: How can I draw the IR spectrum density with mol format file?

S Ling lingsa... at gmail.com
Thu Jun 25 00:33:30 UTC 2015

Sorry, I assume you were talking about periodic solids. For non-periodic
molecules, you can still calculate the intensities (oscillator strengths),
but you will need to calculate the dipoles first, by adding the &MOMENTS
section in &DFT / &PRINT subsection. Then you will also need to set the
INTENSITIES keyword in &VIBRATIONAL_ANALYSIS section to .TRUE. (the default
is .FALSE.). Once you have the vibrational frequencies and intensities, you
can do a Gaussian broadening to obtain the IR spectra.


On 24 June 2015 at 06:34, farid taherkhani <faridta... at gmail.com>

> Dear S Ling,
> Thanks so much for your consideration , comment and your help. I really
> appreciate your time.
> All the best,
> Farid
> On Tuesday, June 23, 2015 at 11:09:11 AM UTC-7, farid taherkhani wrote:
>> 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
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