Automatic generation of complementary auxiliary basis sets for explicitly correlated methods

Explicitly correlated calculations, aside from the orbital basis set, typically require three auxiliary basis sets: Coulomb‐exchange fitting (JK), resolution of the identity MP2 (RI‐MP2), and complementary auxiliary basis set (CABS). If unavailable for the orbital basis set and chemical elements of...

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Detalles Bibliográficos
Autores principales: Semidalas, Emmanouil, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley & Sons, Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9544771/
https://www.ncbi.nlm.nih.gov/pubmed/35852227
http://dx.doi.org/10.1002/jcc.26970

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9544771/
https://www.ncbi.nlm.nih.gov/pubmed/35852227
http://dx.doi.org/10.1002/jcc.26970

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