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Static Electron Correlation in Anharmonic Molecular Vibrations: A Hybrid TAO-DFT Study

[Image: see text] Hybrid thermally-assisted-occupation density functional theory is used to examine the effects of static electron correlation on the prediction of a benchmark set of experimentally observed molecular vibrational frequencies. The B3LYP and B97-1 thermally-assisted-occupation measure...

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Detalles Bibliográficos
Autor principal:	Hanson-Heine, Magnus W. D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9574917/ https://www.ncbi.nlm.nih.gov/pubmed/36164938 http://dx.doi.org/10.1021/acs.jpca.2c05881

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