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MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?

[Image: see text] We have investigated the title question for the W4-08 thermochemical benchmark using l-saturated truncations of a large reference (REF) basis set, as well as for standard F12-optimized basis sets. With the REF basis set, the root-mean-square (RMS) contribution of i functions to the...

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Detalles Bibliográficos
Autores principales: Mehta, Nisha, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9234959/
https://www.ncbi.nlm.nih.gov/pubmed/35687124
http://dx.doi.org/10.1021/acs.jpca.2c02494