Violation of Hund's rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods
- Sancho-García, J.C.
- Brémond, E.
- Ricci, G.
- Pérez-Jiménez, A.J.
- Olivier, Y.
- Adamo, C.
ISSN: 1089-7690, 0021-9606
Year of publication: 2022
Volume: 156
Issue: 3
Type: Article