Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster

[Image: see text] The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with doubly occupied configuration interaction (DOCI),...

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Detalles Bibliográficos
Autores principales: Kossoski, Fábris, Marie, Antoine, Scemama, Anthony, Caffarel, Michel, Loos, Pierre-François
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8359009/
https://www.ncbi.nlm.nih.gov/pubmed/34310140
http://dx.doi.org/10.1021/acs.jctc.1c00348

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8359009/
https://www.ncbi.nlm.nih.gov/pubmed/34310140
http://dx.doi.org/10.1021/acs.jctc.1c00348

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