Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12

[Image: see text] Following earlier work [Mehta, N.; Martin, J. M. L. J. Chem. Theory Comput.2022, 10.1021/acs.jctc.2c00426] that showed how the slow basis set convergence of the double hybrid density functional theory can be obviated by the use of F12 explicit correlation in the GLPT2 step (second...

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Detalles Bibliográficos
Autores principales: Mehta, Nisha, Martin, Jan M. L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9575149/
https://www.ncbi.nlm.nih.gov/pubmed/36178852
http://dx.doi.org/10.1021/acs.jpclett.2c02620

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9575149/
https://www.ncbi.nlm.nih.gov/pubmed/36178852
http://dx.doi.org/10.1021/acs.jpclett.2c02620

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