Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level

[Image: see text] The double-hybrid (DH) time-dependent density functional theory is extended to vertical ionization potentials (VIPs) and electron affinities (VEAs). Utilizing the density fitting approximation, efficient implementations are presented for the genuine DH ansatz relying on the perturb...

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Detalles Bibliográficos
Autores principales: Mester, Dávid, Kállay, Mihály
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339736/
https://www.ncbi.nlm.nih.gov/pubmed/37326360
http://dx.doi.org/10.1021/acs.jctc.3c00363

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339736/
https://www.ncbi.nlm.nih.gov/pubmed/37326360
http://dx.doi.org/10.1021/acs.jctc.3c00363

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