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Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT

[Image: see text] The unfavorable scaling (N(5)) of the conventional second-order Møller–Plesset theory (MP2) typically prevents the application of double-hybrid (DH) density functionals to large systems with more than 100 atoms. A prominent approach to reduce the computational demand of electron co...

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Detalles Bibliográficos
Autores principales:	Neugebauer, Hagen, Pinski, Peter, Grimme, Stefan, Neese, Frank, Bursch, Markus
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10653103/ https://www.ncbi.nlm.nih.gov/pubmed/37862406 http://dx.doi.org/10.1021/acs.jctc.3c00896

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