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Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set
[Image: see text] We perform benchmark calculations of the Bethe–Salpeter vertical excitation energies for the set of 28 molecules constituting the well-known Thiel’s set, complemented by a series of small molecules representative of the dye chemistry field. We show that Bethe–Salpeter calculations...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2015
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4504186/ https://www.ncbi.nlm.nih.gov/pubmed/26207104 http://dx.doi.org/10.1021/acs.jctc.5b00304 |