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Restricted Open-Shell Kohn-Sham

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Theoretical and Computational Chemistry

Can SCF and ROKS DFT-based methods predict the inversion of the singlet-triplet gap in organic molecules?

Danillo Valverde, Gaetano Ricci, Juan Carlos Sancho García, David Beljonne, Yoann Olivier

Version 2 posted 25 November 2024

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