[DFTB-Plus-User] simulation of infrared spectrum

[Ben Hourahine]

Hello Duo,

in principle DFTB can be used to calculate infrared spectra, do you
need vibrational frequencies or intensities?

The next release of the code will contain routines for harmonic frequencies,
however you could also calculate them using a velocity-velocity 
autocorrelation
function using output from a long MD simulation.

Regards

Ben


Duo SONG wrote:
> Dear all dftb-plus users,
>  
> How are you? I have questions for you. Can dftb-plus be used to 
> simulate infrared spectrum? And how can the data in detailed.out be used?
> Thank you very much. I will appreciate any answers you offer.
>  
> Best wishes,
> Duo
>
> -- 
> SONG Duo
> Undergraduate Student
>
> Department of Materials Science and Engineering
> University of Science and Technology of China


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