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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 |