Cargando…
Simple and Efficient Route toward Improved Energetics within the Framework of Density-Corrected Density Functional Theory
[Image: see text] The crucial step in density-corrected Hartree–Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and, hence, should be replaced by, in this case, the HF density. We introduce an ind...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10448722/ https://www.ncbi.nlm.nih.gov/pubmed/37525457 http://dx.doi.org/10.1021/acs.jctc.3c00441 |