Regularized and Opposite Spin-Scaled Functionals from Møller-Plesset Adiabatic Connection-Higher Accuracy at Lower Cost

Noncovalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we propose a methodology for constructing approximate correlation energies by combining an interpolation along the M & oslash;ller-Plesset adiabatic connection (MP AC) with a regularization and spin-scaling strategy applied to MP2 correlation energies. This combination yields c(os)kappa(os)-SPL2, which exhibits superior accuracy for NCIs compared to any of the individual strategies. With the N-4 formal scaling, c(os)kappa(os)-SPL2 is competitive or often outperforms more expensive dispersion-corrected double hybrids for NCIs. The accuracy of c(os)kappa(os)-SPL2 particularly shines for anionic halogen bonded complexes, where it surpasses standard dispersion-corrected DFT by a factor of 3 to 5.

Automated summary

Noncovalent interactions are crucial in various fields and a methodology for improving pure quantum-chemical simulations of these interactions has been proposed. The methodology combines interpolation, regularization, and spin-scaling strategies to enhance accuracy and competitiveness for noncovalent interactions.