Non-covalent 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 Møller adiabatic connection (MP AC) with a regularization and spin-scaling strategy applied to MP2 correlation energies. This combination yields -SPL2, which exhibits superior accuracy for NCIs compared to any of the individual strategies. With the formal scaling, -SPL2, is competitive or often outperforms more expensive dispersion-corrected double hybrids for NCIs.The accuracy of -SPL2 particularly shines for anionic halogen bonded complexes, where it surpasses standard dispersion-corrected DFT by a factor of 3 to 5.

生成讲解博客的中文版本

生成AI智能校验的中文版本