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A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States

[Image: see text] A simple and robust range-separated (RS) double-hybrid (DH) time-dependent density functional approach is presented for the accurate calculation of excitation energies of molecules within the Tamm–Dancoff approximation. The scheme can be considered as an excited-state extension of...

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Detalles Bibliográficos
Autores principales:	Mester, Dávid, Kállay, Mihály
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7884002/ https://www.ncbi.nlm.nih.gov/pubmed/33400872 http://dx.doi.org/10.1021/acs.jctc.0c01135

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