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Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets

[Image: see text] We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any form, such as Gaussian-type orbitals, Slater-...

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Detalles Bibliográficos
Autor principal: Lehtola, Susi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10536969/
https://www.ncbi.nlm.nih.gov/pubmed/37661914
http://dx.doi.org/10.1021/acs.jctc.3c00670