[gpaw-users] Infrared intensities

[Michael Walter]

Yes, of course. We use IR with GPAW all the time. It would be good to see
an example what does not work.

Michael

On Sep 27, 2017 8:51 AM, "Jens Jørgen Mortensen" <jjmo at dtu.dk> wrote:

> 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
>>
>>
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>>
>
>
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