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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...

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Detalles Bibliográficos
Autores principales: Sitkiewicz, Sebastian P., Zaleśny, Robert, Ramos-Cordoba, Eloy, Luis, Josep M., Matito, Eduard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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