Cargando…
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...
| Autores principales: | , , , |
|---|---|
| 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 |