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A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals

[Image: see text] We report a production level implementation of pair atomic resolution of the identity (PARI) based second-order Møller–Plesset perturbation theory (MP2) in the Slater type orbital (STO) based Amsterdam Density Functional (ADF) code. As demonstrated by systematic benchmarks, dimeriz...

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Detalles Bibliográficos
Autores principales:	Förster, Arno, Franchini, Mirko, van Lenthe, Erik, Visscher, Lucas
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7027358/ https://www.ncbi.nlm.nih.gov/pubmed/31930915 http://dx.doi.org/10.1021/acs.jctc.9b00854

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