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A clear advantage of broken symmetry (BS) unrestricted density functional theory DFT is qualitatively correct description of bond dissociation process, but its disadvantage is that spin-polarized Slater determinant is no longer a pure spin state (a.k.a. spin contamination). We propose a new approach to eliminate the spin-contamination, based on canonical Natural Orbitals (NO). We derive an expression to extract the energy of the pure singlet state given in terms of energy of BS DFT solution, the occupation number of the bonding NO, and the energy of the higher state built on these bonding and antibonding NOs (as opposed to self-consistent Kohn-Sham orbitals). Thus, unlike spin-contamination correction schemes by Noodleman and Yamaguchi, spin-correction is introduced for each correlated electron pair individually and thus expected to give more accurate results. We validate this approach on two examples, a simple diatomic H2 and transition metal hydride MnH.

Pairwise Spin-Contamination Correction Method and DFT Study of MnH and H2 Dissociation Curves