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Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer
The vibrational dynamics of the formic acid monomer (FAM) and dimer (FAD) is investigated from machine-learned potential energy surfaces at the MP2 (PES(MP2)) and transfer-learned (PES(TL)) to the CCSD(T) levels of theory. The normal mode (MAEs of 17.6 and 25.1 cm(−1)) and second order vibrational p...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8890265/ https://www.ncbi.nlm.nih.gov/pubmed/34792523 http://dx.doi.org/10.1039/d1cp04393e |