Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

We investigate the performance of a set of recently introduced range‐separated double‐hybrid functionals, namely ωB2‐PLYP, ωB2GP‐PLYP, RSX‐0DH, and RSX‐QIDH models for hard‐to‐calculate excitation energies. We compare with the parent (B2‐PLYP, B2GP‐PLYP, PBE0‐DH, and PBE‐QIDH) and other (DSD‐PBEP86)...

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Veröffentlicht in:	Journal of computational chemistry 2021-05, Vol.42 (14), p.970-981
Hauptverfasser:	Brémond, Éric, Ottochian, Alistar, Pérez‐Jiménez, Ángel José, Ciofini, Ilaria, Scalmani, Giovanni, Frisch, Michael J., Sancho‐García, Juan Carlos, Adamo, Carlo
Format:	Artikel
Sprache:	eng
Schlagworte:	Charge transfer charge‐transfer excitation energies Chemical Sciences Density double‐hybrid density functional Excitation or physical chemistry TD‐DFT Theoretical and weakly bound complexes
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