[gpaw-users] Choice of vib. mode

[Vladislav Ivanistsev]

Dear Marcin,
thank you for reply.
Yet an other question appeared. Is it possible to calculate transmitance
for vib. modes with GPAW?
Vladislav


On Sat, Nov 3, 2012 at 5:03 PM, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>wrote:

>  Hi,
>
> you can select the atoms to "vibrate" by specifying indices keyword:
> https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/vibrations.py
> A typical application would be to limit vibrating atoms to the adsorbate +
> isolated molecules involved in a reaction
> when calculating ZPE corrections -
> just make sure that both sides of ZPE reaction match thermodynamically,
> like:
> surface + H2O(molecule) -> O(on surface) + H2(molecule)
> For an example of visualization of a selected mode see here:
> https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/test/vib.py
>
> Marcin
>
>
> On 11/03/12 17:22, Vladislav Ivanistsev wrote:
>
> Dear all,
> is it possible to choose a specific vibrational mode or energy range for
> IR-spectra calculation in GPAW?
> Gratefully,
> Ph.D. Vladislav Ivanistsev
>
>
> _______________________________________________
> gpaw-users mailing listgpaw-users at listserv.fysik.dtu.dkhttps://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
>
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