[gpaw-users] Infrared intensities

[Jens Jørgen Mortensen]

On 09/13/2017 11:53 PM, Chithra Asokan via gpaw-users wrote:
> Hi everyone,
>
> I have been using GPAW to calculate vibrational frequencies of 
> molecules on surfaces.
> I am also interested in calculating the infrared intensities.
> I came across the ase Infrared extension for vibrations module using 
> vasp as the calculator to also calculate intensities here:
> https://wiki.fysik.dtu.dk/ase/ase/vibrations/vibrations.html
>
>  However, it looks like the extension only works for calculators that 
> have the attribute calc.get.dipole_moment, and to the best of my 
> understanding GPAW does not have the attribute. I was wondering if 
> there is an extension with similar function in GPAW that I can use to 
> generate IR spectra?

Michael:  Should this not work with GPAW?

Jens Jørgen

>
> I would greatly appreciate comments/suggestions on this issue.
> Thank you,
> Chithra
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users