Cargando…
Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark
[Image: see text] We put to the test a recent suggestion [Shee, J., et al. J. Phys. Chem. Lett.2021, 12 (50), 12084–12097] that MP2 regularization might improve the performance of double-hybrid density functionals. Using the very large and chemically diverse GMTKN55 benchmark, we find that κ-regular...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9036584/ https://www.ncbi.nlm.nih.gov/pubmed/35417181 http://dx.doi.org/10.1021/acs.jpclett.2c00718 |