Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals

A new simple and conceptual theoretical scheme is proposed for estimating one‐electron excitation energies using Kohn–Sham (KS) solutions. One‐electron transitions that are dominated by the promotion from one initially occupied orbital to one unoccupied orbital of a molecular system can be expressed...

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Veröffentlicht in:	Journal of computational chemistry 2020-05, Vol.41 (14), p.1368-1383
Hauptverfasser:	Hirao, Kimihiko, Chan, Bun, Song, Jong‐Won, Bhattarai, Kamala, Tewary, Subrata
Format:	Artikel
Sprache:	eng
Schlagworte:	Cations Charged particles Density functional theory Electron attachment Electron transitions Electrons Excitation Ionization
Online-Zugang:	Volltext
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