Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation.

We present a spin-pair distinctive algorithm in the context of adiabatic-connection fluctuation-dissipation (ACFD) theorem, which enables to quantify the self-interaction error (SIE) and the nondynamic/strong correlation error (NCE) in the direct random-phase approximation (dRPA). Using this knowledge, we propose a spin-component scaled dRPA (scsRPA) correlation model with simultaneous attenuation of both the SIE and the NCE. Along with the exact exchange, scsRPA is shown to present a comprehensive improvement over dRPA, as well as the well-established PBE and PBE0 functionals, for bonding energies of pronounced multireference characters and transition-metal complexes of strongly correlated systems, while consistently providing an accurate description for reaction energies, reaction barriers, and noncovalent bond interactions of weakly correlated systems.