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Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded Porphyrins
[Image: see text] Localized orbital coupled cluster theory has recently emerged as a nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we apply both canonical CCSD(T) approximations...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7304861/ https://ncbi.nlm.nih.gov/pubmed/32338891 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00297 |
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