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Complete active space self-consistent field (CASSCF) computations can berealized at polynomial cost via the variational optimization of theactive-space two-electron reduced-density matrix (2-RDM). Like conventionalapproaches to CASSCF, variational 2-RDM (v2RDM)-driven CASSCF capturesnondynamical electron correlation in the active space, but it lacks adescription of the remaining dynamical correlation effects. Such effects can bemodeled through a combination of v2RDM-CASSCF and on-top pair-densityfunctional theory (PDFT). The resulting v2RDM-CASSCF-PDFT approach provides acomputationally inexpensive framework for describing both static and dynamicalcorrelation effects in multiconfigurational and strongly correlated systems.On-top pair-density functionals can be derived from familiar Kohn-Shamexchange-correlation (XC) density functionals through the translation of thev2RDM-CASSCF reference densities [Li Manni et al., J. Chem. Theory Comput. 10,3669-3680 (2014)]. Translated and fully-translated on-top PDFT versions ofseveral common XC functionals are applied to the potential energy curves of N2,H2O, and CN-, as well as to the singlet/triplet energy splittings in the linearpolyacene series. Using v2RDM-CASSCF-PDFT and the translated PBE functional,the singlet/triplet energy splitting of an infinitely-long acene molecule isestimated to be 4.87 kcal/mol.

Combining pair-density functional theory and variational two-electron reduced-density matrix methods