Correction to “Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection”

Daas, Timothy J.; Fabiano, Eduardo; Sala, Fabio Della; Gori‐Giorgi, Paola; Vuckovic, Stefan

doi:10.1021/acs.jpclett.3c00264

J. Phys. Chem. Lett.

2023

DOI: 10.1021/acs.jpclett.3c00264

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Correction to “Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection”

Timothy J. Daas¹,

Eduardo Fabiano²,

Fabio Della Sala³

et al.

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“…The data that support the findings of this study are available within the main manuscript and its Supporting Information. Additional raw data and the code can also be found on Zenodo in ref and ref . respectively.…”

mentioning

confidence: 99%

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

Daas,

Kooi,

Peters

et al. 2023

J. Phys. Chem. Lett.

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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.

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mentioning

confidence: 99%

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

Daas,

Kooi,

Peters

et al. 2023

J. Phys. Chem. Lett.

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show abstract

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Correction to “Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection”

Cited by 1 publication

References 2 publications

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

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

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