[CP2K-user] [CP2K:19253] non-resonant Raman spectra in periodic system

[Andres Ortega]

Dear Prof Hutter,

 thank you for your reply!

best

Andres Ortega-Guerrero

El mar, 12 sept 2023 a la(s) 15:17, Jürg Hutter (hutter at chem.uzh.ch)
escribió:

> Hi
>
> IR and Raman intensities calculated from the vibrational analysis module
> have been recently updated and checked against other codes for molecular
> systems.
> Raman intensities should be available also for periodic systems if you
> specify PERIODIC_DIPOLE_OPERATOR T in the
> FORCE_EVAL/PROPERTIES/LINRES/POLAR section. However, I'm not aware of
> any tests of this combination of options.
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
> oandr... at gmail.com <oandresg15 at gmail.com>
> Sent: Thursday, September 7, 2023 4:13 PM
> To: cp2k
> Subject: [CP2K:19230] non-resonant Raman spectra in periodic system
>
> Dear CP2K group,
>
> I was wondering if given the new release of cp2k 23.1, Is it possible to
> compute the Raman spectra on a periodic system (using a supercell, like a
> nanoribon or a 2D material) via VIBRATIONAL_ANALYSIS calculation and using
> the linear response in FORCE_EVAL/PROPERTIES/LINRES/POLAR ?
>
> I was wondering if you could comment on the limitations (if possible) it
> might present
>
> best
>
> Andres Ortega-Guerrero
>
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