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Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database
[Image: see text] Double-hybrid density functional theory (DHDFT) offers a pathway to accuracy approaching composite wavefunction approaches such as G4 theory. However, the Görling–Levy second-order perturbation theory (GLPT2) term causes them to partially inherit the slow ∝L(–3) (with L the maximum...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558368/ https://www.ncbi.nlm.nih.gov/pubmed/36099641 http://dx.doi.org/10.1021/acs.jctc.2c00426 |