A density-fitting implementation of the density-based basis-set correction method
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arXiv
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| Hauptverfasser: | , , , , , |
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| Format: | Preprint |
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2023
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| _version_ | 1866909111241670656 |
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| author | Heßelmann, Andreas Giner, Emmanuel Reinhardt, Peter Knowles, Peter J. Werner, Hans-Joachim Toulouse, Julien |
| author_facet | Heßelmann, Andreas Giner, Emmanuel Reinhardt, Peter Knowles, Peter J. Werner, Hans-Joachim Toulouse, Julien |
| contents | This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given basis set by an adapted basis-set correction density functional incorporating the short-range electron correlation effects missing in the basis set, resulting in an accelerated convergence to the complete-basis-set limit. Different basis-set correction density-functional approximations are explored and the complementary-auxiliary-basis-set single-excitation correction is added. The method is tested on a benchmark set of reaction energies at the second-order Møller-Plesset (MP2) level and a comparison with the explicitly correlated MP2-F12 method is provided. The results show that the DBBSC method greatly accelerates the basis convergence of MP2 reaction energies, without reaching the accuracy of the MP2-F12 method but with a lower computational cost. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2309_10390 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | A density-fitting implementation of the density-based basis-set correction method Heßelmann, Andreas Giner, Emmanuel Reinhardt, Peter Knowles, Peter J. Werner, Hans-Joachim Toulouse, Julien Chemical Physics Other Condensed Matter Computational Physics This work reports an efficient density-fitting implementation of the density-based basis-set correction (DBBSC) method in the MOLPRO software. This method consists in correcting the energy calculated by a wave-function method with a given basis set by an adapted basis-set correction density functional incorporating the short-range electron correlation effects missing in the basis set, resulting in an accelerated convergence to the complete-basis-set limit. Different basis-set correction density-functional approximations are explored and the complementary-auxiliary-basis-set single-excitation correction is added. The method is tested on a benchmark set of reaction energies at the second-order Møller-Plesset (MP2) level and a comparison with the explicitly correlated MP2-F12 method is provided. The results show that the DBBSC method greatly accelerates the basis convergence of MP2 reaction energies, without reaching the accuracy of the MP2-F12 method but with a lower computational cost. |
| title | A density-fitting implementation of the density-based basis-set correction method |
| topic | Chemical Physics Other Condensed Matter Computational Physics |
| url | https://arxiv.org/abs/2309.10390 |