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Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations

[Image: see text] The domain-based local pair natural orbital (PNO) coupled-cluster DLPNO-CCSD(T) method allows one to perform single point energy calculations for systems with hundreds of atoms while retaining essentially the accuracy of its canonical counterpart, with errors that are typically sma...

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Detalles Bibliográficos
Autores principales:	Altun, Ahmet, Neese, Frank, Bistoni, Giovanni
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7586325/ https://www.ncbi.nlm.nih.gov/pubmed/32897712 http://dx.doi.org/10.1021/acs.jctc.0c00344

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