Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations

[Image: see text] We present a benchmark study of density functional approximation (DFA) performances in predicting the two-photon-absorption strengths in π-conjugated molecules containing electron-donating/-accepting moieties. A set of 48 organic molecules is chosen for this purpose, for which the...

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Detalles Bibliográficos
Autores principales: Chołuj, Marta, Alam, Md. Mehboob, Beerepoot, Maarten T. P., Sitkiewicz, Sebastian P., Matito, Eduard, Ruud, Kenneth, Zaleśny, Robert
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830054/
https://www.ncbi.nlm.nih.gov/pubmed/35080389
http://dx.doi.org/10.1021/acs.jctc.1c01056

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