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

Kimberly J DaasDerk P KooiNina C PetersEduardo FabianoFabio Della SalaPaola Gori-GiorgiStefan Vuckovic
Published in: The journal of physical chemistry letters (2023)
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 Møller-Plesset adiabatic connection (MP AC) with a regularization and spin-scaling strategy applied to MP2 correlation energies. This combination yields c os κ os -SPL2, which exhibits superior accuracy for NCIs compared to any of the individual strategies. With the N 4 formal scaling, c os κ os -SPL2 is competitive or often outperforms more expensive dispersion-corrected double hybrids for NCIs. The accuracy of c os κ os -SPL2 particularly shines for anionic halogen bonded complexes, where it surpasses standard dispersion-corrected DFT by a factor of 3 to 5.
Keyphrases
  • density functional theory
  • molecular dynamics
  • public health
  • single molecule
  • ionic liquid
  • monte carlo
  • quantum dots