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Zero excitation energy theorem and the spin- flip kernel

Tai Wang, Hao Li, Yi Qin Gao, Yunlong Xiao, “Zero excitation energy theorem, the spinflip kernel,” Journal of Chemical Theory, Computation21, 6905–6921 ( · 2025 · DOI 10.1021/acs.jctc.5c00714

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2026 1

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Spin-Adapted TDDFT

physics.chem-ph · 2026-05-19 · unverdicted · novelty 5.0 · 2 refs

Spin-adapted TDDFT is formulated from tensor EOM RPA with Wigner-Eckart decoupling and hybrid functionals to restore spin degeneracy, demonstrated via benchmarks on Cr2 and phenol O-H intersections.

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  • Spin-Adapted TDDFT physics.chem-ph · 2026-05-19 · unverdicted · none · ref 19 · 2 links

    Spin-adapted TDDFT is formulated from tensor EOM RPA with Wigner-Eckart decoupling and hybrid functionals to restore spin degeneracy, demonstrated via benchmarks on Cr2 and phenol O-H intersections.