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

Internet

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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