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We applied renormalized singles (RS) in the multireference density functionaltheory (DFT) to calculate accurate energies of ground and excited states. Themultireference DFT approach determines the total energy of the $N$-electronsystem as the sum of the ($N-2$)-electron energy from a density functionalapproximation (DFA) and the two-electron addition energies from theparticle-particle Tamm-Dancoff approximation (ppTDA), naturally includingmultireference description. The ppTDA@RS-DFA approach uses the RS Hamiltoniancapturing all singles contributions in calculating two-electron additionenergies, and its total energy is optimized with the optimized effectivepotential method. It significantly improves the original ppTDA@DFA. For groundstates, ppTDA@RS-DFA properly describes dissociation curves tested and thedouble bond rotation of ethylene. For excited states, ppTDA@RS-DFA providesaccurate excitation energies and largely eliminates the DFA dependence.ppTDA@RS-DFA thus provides an efficient multireference approach to systems withstatic correlation.

Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles