[DFTB-Plus-User] polarizability + dispersion model

Attila Bende attila.bende at itim-cj.ro
Mon May 8 14:53:46 CEST 2023


Dear DFTB+ Developers,


Is it possible to calculate Raman intensity (polarizability) considering 
a dispersion (SlaterKirkwood or D3) model in the Hamiltonian block?

I would like to use for computing Raman spectra for molecules lying on 
the metal surface.


Thank you for help

Attila

-- 
Dr. Bende Attila (PhD)
Senior Researcher I
Head of Scientific Council

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National Institute of R&D of Isotopic and Molecular Technology
Molecular and Biomolecular Physics Department
Laser Induced Processes Group
Address: Str. Donat nr.67-103, C.P.700, Cluj-Napoca, R-400293, Romania
Phone:   +40-264-584037, ext. 194, Fax: +40-264-420042
E-mail:  attila.bende at itim-cj.ro
Web:     https://publons.com/researcher/289135/attila-bende/
          https://orcid.org/0000-0002-5347-1514
          https://www.scopus.com/authid/detail.uri?authorId=6602814293
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