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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2019
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| 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 |