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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |