Print dipole moment of each atoms

[Shun]

Dear Vladimir

Thanks for your quick response. 
Yes, I understand what you are saying, but I would like to get the IR 
spectrum of particular molecules in my system.
So, I believe I should get atomic dipole moments.

Regards,

Shun

2017年9月26日火曜日 18時53分30秒 UTC+9 Vladimir Rybkin:
>
> Dear Shun,
>
> generally speaking, IR spectrum is a Fourier-transform of the total dipole 
> moment autocorrelation function: from dipole_moment(t) you get 
> intensity(frequency). Thus, in principle, you don't need atomic dipole 
> moments, but the total one (corresponding to the whole system).
>
> Yours,
>
> Vladimir
>
> вторник, 26 сентября 2017 г., 11:35:51 UTC+2 пользователь Shun написал:
>>
>> Dear CP2K experts,
>>
>>
>> I am trying to calculate dipole moments in MD to get the Infrared 
>> spectrum of zeolite and putting &MOMENTS section in input file to get it.
>> however, the dipole moment printed by this setting is the one of whole 
>> model. I would like to get moments of each atoms.
>> if you have any suggestions or solutions, let me know please.
>>
>> shun
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170926/77abe5d5/attachment.htm>