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

Internet

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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