Modified Opposite-Spin-Scaled Double-Hybrid Functionals

Santra, Golokesh; Bursch, Markus; Wittmann, Lukas

doi:10.48550/arXiv.2408.13813

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Modified Opposite-Spin-Scaled Double-Hybrid Functionals

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Santra, Golokesh
Research Group Pantazis, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Santra, G., Bursch, M., & Wittmann, L. (2024). Modified Opposite-Spin-Scaled Double-Hybrid Functionals. arXiv.org, e-Print Archive, Physics. doi:10.48550/arXiv.2408.13813.

Cite as: https://hdl.handle.net/21.11116/0000-0010-6005-C

Abstract

We investigate the potential performance improvements of double-hybrid density functionals by replacing the standard opposite-spin-scaled MP2 (SOS-MP2) with the modified opposite-spin-scaled MP2 (MOS-MP2) in the nonlocal correlation component. Using the large and diverse GMTKN55 dataset, we find that MOS-double hybrids provide significantly better accuracy compared to SOS-MP2-based double hybrids when empirical dispersion correction is
not employed. The non-covalent interaction subsets account for the majority of this improvement. Adding the DFT-D4 dispersion correction to MOS-type double hybrids does not provide any superior performance over conventional dispersion-corrected SOS-MP2-based double hybrids. Nevertheless, for nine tested transition metal sets, dispersion-
corrected spin-component-scaled (SCS) double hybrids are still significantly better than any MOS-double hybrid functional.