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Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone
[Image: see text] Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods such as density functional theory (DFT) and second-order Møller–Plesset perturbation theory (MP2). While these are efficient a...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279733/ https://www.ncbi.nlm.nih.gov/pubmed/34006096 http://dx.doi.org/10.1021/acs.jpclett.1c01142 |