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.
On the spin separation of algebraic two-component relativistic hamiltonians,
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Spin-Adapted TDDFT
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.