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Violation of Hund's rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid

J C Sancho-García1, E Brémond2, G Ricci3

  • 1Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain.

The Journal of Chemical Physics
|January 23, 2022
PubMed

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