Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States

[Image: see text] RASSCF calculations of vertical excitation energies were carried out on a benchmark set of 19 organic molecules studied by Thiel and co-workers [J. Chem. Phys.2008, 128, 13411018397056]. The best results, in comparison with the MS-CASPT2 results of Thiel, were obtained using a RASS...

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Detalles Bibliográficos
Autores principales: Tran, Thierry, Segarra-Martí, Javier, Bearpark, Michael J., Robb, Michael A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7007262/
https://www.ncbi.nlm.nih.gov/pubmed/31150228
http://dx.doi.org/10.1021/acs.jpca.9b03715

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7007262/
https://www.ncbi.nlm.nih.gov/pubmed/31150228
http://dx.doi.org/10.1021/acs.jpca.9b03715

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