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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2408.13813 |
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| _version_ | 1866929473071349760 |
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| author | Santra, Golokesh Bursch, Markus Wittmann, Lukas |
| author_facet | Santra, Golokesh Bursch, Markus Wittmann, Lukas |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_13813 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Modified Opposite-Spin-Scaled Double-Hybrid Functionals Santra, Golokesh Bursch, Markus Wittmann, Lukas Chemical Physics 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. |
| title | Modified Opposite-Spin-Scaled Double-Hybrid Functionals |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2408.13813 |