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Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory
[Image: see text] State-specific electronic structure theory provides a route toward balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational wave function approximations can describe both closed- and open-shell excited states...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10226133/ https://www.ncbi.nlm.nih.gov/pubmed/37141564 http://dx.doi.org/10.1021/acs.jpca.3c00603 |