Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT?

[Image: see text] The large and chemically diverse GMTKN55 benchmark was used as a training set for parametrizing composite wave function thermochemistry protocols akin to G4(MP2)XK theory (Chan, B.; Karton, A.; Raghavachari, K. J. Chem. Theory Comput. 2019, 15, 4478–4484). On account of their avail...

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Detalles Bibliográficos
Autores principales: Semidalas, Emmanouil, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7366511/
https://www.ncbi.nlm.nih.gov/pubmed/32456427
http://dx.doi.org/10.1021/acs.jctc.0c00189

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7366511/
https://www.ncbi.nlm.nih.gov/pubmed/32456427
http://dx.doi.org/10.1021/acs.jctc.0c00189

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