Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

[Image: see text] We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed ωB97M(2) empirical double hybrid (with 16 adjustable parameters) has the lowest WTMAD2 (weighted mean absolute devi...

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Detalles Bibliográficos
Autores principales: Santra, Golokesh, Sylvetsky, Nitai, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9479158/
https://www.ncbi.nlm.nih.gov/pubmed/31136709
http://dx.doi.org/10.1021/acs.jpca.9b03157

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9479158/
https://www.ncbi.nlm.nih.gov/pubmed/31136709
http://dx.doi.org/10.1021/acs.jpca.9b03157

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