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Extended Dynamically Weighted CASPT2: The Best of Two Worlds
[Image: see text] We introduce a new variant of the complete active space second-order perturbation theory (CASPT2) method that performs similarly to multistate CASPT2 (MS-CASPT2) in regions of the potential energy surface where the electronic states are energetically well separated and is akin to e...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7307887/ https://www.ncbi.nlm.nih.gov/pubmed/32027802 http://dx.doi.org/10.1021/acs.jctc.9b01129 |