Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/<i>GW</i>, and Wave Function Methods-Reference-Cited by-同舟云学术

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Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods

Published:2024-09-05 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Knysh Iryna¹^ORCID,Lipparini Filippo²^ORCID,Blondel Aymeric¹,Duchemin Ivan³^ORCID,Blase Xavier⁴^ORCID,Loos Pierre-François⁵^ORCID,Jacquemin Denis¹⁶^ORCID

Affiliation:

1. Nantes Université, CNRS, CEISAM UMR 6230, F-44000 Nantes, France

2. Dipartimento di Chimica e Chimica Industriale, University of Pisa, Via Moruzzi 3, 56124 Pisa, Italy

3. Université Grenoble Alpes, CEA, IRIG-MEM-L Sim, 38054 Grenoble, France

4. Université Grenoble Alpes, CNRS, Institut NEEL, F-38042 Grenoble, France

5. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse, CNRS, UPS, 31062 Toulouse, France

6. Institut Universitaire de France (IUF), F-75005 Paris, France

Funder

Agence Nationale de la Recherche

H2020 European Research Council

GLiCID

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00906

Reference205 articles.

1. Comparison of the INDO/S and the CNDO/S method for the absorption wavelength calculation of organic dyes

2. Dye chemistry with time-dependent density functional theory

3. Time-Dependent Density Functional Response Theory for Molecules

4. Calculation of the absorption wavelength of dyes using time-dependent density-functional theory (TD-DFT)

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