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We present a DFT+U-type functional for strong correlation, derived frommulticonfigurational wavefunction theory. The reference system experienceselectron-electron interactions only in DFT+U-type atomic states, yielding ablock-localized configuration interaction Hamiltonian which depends on theatomic state occupancies and the promotion energies of doubly exciteddeterminants. Simple approximations for the promotion energies recover theflat-plane condition and provide beyond-zero-sum accuracy for ironspin-crossover complexes.

DFT+U Type Strong Correlation Functional Derived from Multiconfigurational Wavefunction Theory