What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite

[Image: see text] For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA exchange–correlation (XC) functionals (PBE, BLYP, TPS...

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Detalles Bibliográficos
Autores principales: Santra, Golokesh, Martin, Jan M.L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028055/
https://www.ncbi.nlm.nih.gov/pubmed/33625863
http://dx.doi.org/10.1021/acs.jctc.0c01055

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028055/
https://www.ncbi.nlm.nih.gov/pubmed/33625863
http://dx.doi.org/10.1021/acs.jctc.0c01055

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