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How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
[Image: see text] We show that properties of molecules with low-frequency modes calculated with density functional approximations (DFAs) suffer from spurious oscillations along the nuclear displacement coordinate due to numerical integration errors. Occasionally, the problem can be alleviated using...
| 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/PMC9251762/ https://www.ncbi.nlm.nih.gov/pubmed/35735354 http://dx.doi.org/10.1021/acs.jpclett.2c01278 |