[CP2K-user] [CP2K:17814] Raman and IR spectra using DFTB in CP2K for periodic systems

[Ariadni Boziki]

Dear Professor Hutter,

I would like to thank you for your reply.

Sincerely yours,

Ariadni

> On 5 Oct 2022, at 13:24, Jürg Hutter <hutter at chem.uzh.ch> wrote:
> 
> Hi
> 
> these features are not available with DFTB in CP2K.
> 
> regards
> 
> JH
> 
> ________________________________________
> From: cp2k at googlegroups.com <mailto:cp2k at googlegroups.com> <cp2k at googlegroups.com <mailto:cp2k at googlegroups.com>> on behalf of Ariadni Boziki <boziki.ariadni at gmail.com <mailto:boziki.ariadni at gmail.com>>
> Sent: Monday, October 3, 2022 4:27 PM
> To: cp2k
> Subject: [CP2K:17801] Raman and IR spectra using DFTB in CP2K for periodic systems
> 
> Dear all,
> 
> I would like to calculate the Raman activities / IR intensities and in turn the Raman-IR spectra of several periodic systems with DFTB. I was wondering if CP2K has such an implementation and if not if it is at least possible to get the cartesian polarization and polarizability tensor out from a DFTB calculation for a periodic system in CP2K.
> 
> Thank you in advance.
> 
> Sincerely yours,
> 
> Ariadni
> 
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