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Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes

[Image: see text] We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage recent developments to systematically improve on previous results. In particular, we employ a protocol for the construction of compact and accurate multideterminant Jastrow-Slater...

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Detalles Bibliográficos
Autores principales:	Cuzzocrea, Alice, Moroni, Saverio, Scemama, Anthony, Filippi, Claudia
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830039/ https://www.ncbi.nlm.nih.gov/pubmed/35080893 http://dx.doi.org/10.1021/acs.jctc.1c01162

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