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...

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Detalles Bibliográficos
Autores principales: Marie, Antoine, Burton, Hugh G. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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