Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic Connection─Higher Accuracy at Lower Cost
- 18 September 2023
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry Letters
- Vol. 14 (38) , 8448-8459
Abstract
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 cosκos-SPL2, which exhibits superior accuracy for NCIs compared to any of the individual strategies. With the N4 formal scaling, cosκos-SPL2 is competitive or often outperforms more expensive dispersion-corrected double hybrids for NCIs. The accuracy of cosκos-SPL2 particularly shines for anionic halogen bonded complexes, where it surpasses standard dispersion-corrected DFT by a factor of 3 to 5.Keywords
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Funding Information
- Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (TMSGI2\_211246)
- Aard- en Levenswetenschappen, Nederlandse Organisatie voor Wetenschappelijk Onderzoek (724.017.001)
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