Raman and IR spectra using DFTB in CP2K for periodic systems

[Ariadni Boziki]

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

[Jürg Hutter]

Hi

these features are not available with DFTB in CP2K.

regards

JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Ariadni Boziki <boziki....@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

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[Ariadni Boziki]

Dear Professor Hutter,

I would like to thank you for your reply.

Sincerely yours,

Ariadni

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