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Testing of Exchange-Correlation Functionals of DFT for a Reliable Description of the Electron Density Distribution in Organic Molecules

Researchers carrying out calculations using the DFT method face the problem of the correct choice of the exchange-correlation functional to describe the quantities they are interested in. This article deals with benchmark calculations aimed at testing various exchange-correlation functionals in term...

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Detalles Bibliográficos
Autores principales:	Domagała, Małgorzata, Jabłoński, Mirosław, Dubis, Alina T., Zabel, Manfred, Pfitzner, Arno, Palusiak, Marcin
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9740346/ https://www.ncbi.nlm.nih.gov/pubmed/36499046 http://dx.doi.org/10.3390/ijms232314719

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