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Illustration of the spin–flip TDDFT excitation space for a (4e, 4o) model, starting from a high-spin triplet reference. Proper spin eigenfunctions can be formed from the four determinants in the o–o subspace, but the remaining determinants are missing one or more complementary spin functions. Adapted from X. Zhang and J. M. Herbert, J. Chem. Phys. 143, 234107 (2015) with the permission of AIP Publishing.
