Regularized and Opposite spin-scaled functionals from M{\o}ller-Plesset adiabatic connection -- higher accuracy at lower cost
Abstract
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 M{\o}ller 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.
Cite
@article{arxiv.2307.02715,
title = {Regularized and Opposite spin-scaled functionals from M{\o}ller-Plesset adiabatic connection -- higher accuracy at lower cost},
author = {Kimberly J. Daas and Derk P. Kooi and Nina C. Peters and Eduardo Fabiano and Fabio Della Sala and Paola Gori-Giorgi and Stefan Vuckovic},
journal= {arXiv preprint arXiv:2307.02715},
year = {2023}
}
Comments
12 pages + 5 SI, 8 figures + 6 SI