Print dipole moment of each atoms

[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
>
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