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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Detalles Bibliográficos
Autores principales: Sylvetsky, Nitai, Banerjee, Ambar, Alonso, Mercedes, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304861/
https://www.ncbi.nlm.nih.gov/pubmed/32338891
http://dx.doi.org/10.1021/acs.jctc.0c00297

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304861/
https://www.ncbi.nlm.nih.gov/pubmed/32338891
http://dx.doi.org/10.1021/acs.jctc.0c00297

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