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Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules

[Image: see text] A number of commonly available density functionals have been tested for their ability to describe the energetics and the geometry at conical intersections in connection with the spin-restricted ensemble referenced Kohn–Sham (REKS) method. The minimum energy conical intersections ha...

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Detalles Bibliográficos
Autor principal: Filatov, Michael
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2013
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3794441/
https://www.ncbi.nlm.nih.gov/pubmed/24124402
http://dx.doi.org/10.1021/ct400598b