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MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations

[Image: see text] The domain-based local pair natural orbital (PNO) coupled-cluster DLPNO-CCSD(T) method has been proven to provide accurate single-point energies at a fraction of the cost of canonical CCSD(T) calculations. However, the desired “chemical accuracy” can only be obtained with a large P...

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Detalles Bibliográficos
Autores principales:	Pogrebetsky, James, Siklitskaya, Alexandra, Kubas, Adam
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339718/ https://www.ncbi.nlm.nih.gov/pubmed/37338422 http://dx.doi.org/10.1021/acs.jctc.3c00444

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