Data for: Mapping the Optical Landscape of a Squaraine Molecule in the Visible and Ultraviolet Energy Range

Name: Data for: Mapping the Optical Landscape of a Squaraine Molecule in the Visible and Ultraviolet Energy Range
Creator: Narges Taghizade
Published: 2026-07-29T08:18:24.398Z
Keywords: Absorption Spectroscopy, Computational Chemistry

Taghizade, Narges; Schwarzl, Robert; Leinenbach, Frederik; Jeindl, Maximilian; Schumacher, Marvin F.; Bardi, Brunella; Lützen, Arne; Schiek, Manuela; Hauser, Andreas W.; Puschnig, Peter; Koch, Markus; Windischbacher, Andreas

doi:10.17632/rpmpb3pcyh.1

Data for: Mapping the Optical Landscape of a Squaraine Molecule in the Visible and Ultraviolet Energy Range

Published: 29 July 2026| Version 1 | DOI: 10.17632/rpmpb3pcyh.1

Contributors:

Narges Taghizade, Robert Schwarzl, Frederik Leinenbach, Maximilian Jeindl, Marvin F. Schumacher, Brunella Bardi, Arne Lützen, Manuela Schiek, Andreas W. Hauser, Peter Puschnig, Markus Koch, Andreas Windischbacher

Description

Representative input files for linear-response TDDFT (ORCA), quadratic-response TDDFT (Dalton), BSE (Fiesta) and multi-reference calculations (Molpro) used in the investigation of the optical properties of a single squaraine molecule. Furthermore, the raw data to reproduce Figure 3, 4 and 5 of the corresponding manuscript.

Data for: Mapping the Optical Landscape of a Squaraine Molecule in the Visible and Ultraviolet Energy Range

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