Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment

Author:

Sitkiewicz Sebastian P.1ORCID,Matito Eduard23ORCID,Luis Josep M.4ORCID,Zaleśny Robert5ORCID

Affiliation:

1. Wrocław Centre for Networking and Supercomputing, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, Wrocław PL–50370, Poland

2. Donostia International Physics Center (DIPC), Manuel Lardizabal Ibilbidea 4, Donostia 20018, Euskadi, Spain

3. Ikerbasque Foundation for Science, Bilbao 48011, Euskadi, Spain

4. Institute of Computational Chemistry and Catalysis and Department of Chemistry, University of Girona, Campus de Montilivi, 17003, Girona, Catalonia, Spain

5. Faculty of Chemistry, Wroclaw University of Science and Technology, Wybrzeże Wyspiańskiego 27, Wrocław 50-370, Poland

Abstract

The effect of spurious oscillations in geometrical energy derivatives computed using density functional approximations is studied for the ground and electronic excited states.

Funder

Generalitat de Catalunya

Narodowe Centrum Nauki

Donostia International Physics Center

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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