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Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of trans- and gauche-Ethanol Using a CCSD(T) Potential Energy Surface
[Image: see text] A recent full-dimensional Δ-Machine learning potential energy surface (PES) for ethanol is employed in semiclassical and vibrational self-consistent field (VSCF) and virtual-state configuration interaction (VCI) calculations, using MULTIMODE, to determine the anharmonic vibrational...
| 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/PMC9620145/ https://www.ncbi.nlm.nih.gov/pubmed/36240438 http://dx.doi.org/10.1021/acs.jpca.2c06322 |