Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons

[Image: see text] We present the active learning configuration interaction (ALCI) method for multiconfigurational calculations based on large active spaces. ALCI leverages the use of an active learning procedure to find important electronic configurations among the full configurational space generat...

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Detalles Bibliográficos
Autores principales: Jeong, WooSeok, Gaggioli, Carlo Alberto, Gagliardi, Laura
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8675132/
https://www.ncbi.nlm.nih.gov/pubmed/34787422
http://dx.doi.org/10.1021/acs.jctc.1c00769

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8675132/
https://www.ncbi.nlm.nih.gov/pubmed/34787422
http://dx.doi.org/10.1021/acs.jctc.1c00769

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