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Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals

[Image: see text] We present correlation consistent basis sets for explicitly correlated (F12) calculations, denoted VnZ(-PP)-F12-wis (n = D,T), for the d-block elements. The cc-pVDZ-F12-wis basis set is contracted to [8s7p5d2f] for the 3d-block, while its ECP counterpart for the 4d and 5d-blocks, c...

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Detalles Bibliográficos
Autores principales: Semidalas, Emmanouil, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10500978/
https://www.ncbi.nlm.nih.gov/pubmed/37540641
http://dx.doi.org/10.1021/acs.jctc.3c00506

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