Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets
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arXiv
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866917976524980224 |
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| author | Fabiano, E. Della Sala, F. |
| author_facet | Fabiano, E. Della Sala, F. |
| contents | The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and environment-specific parameters to enhance predictive accuracy, effectively mitigating errors associated with finite basis sets. Evaluated using the aug-cc-pwCV$n$Z basis set family across a diverse set of molecular systems, including first- and second-row species, ACBE consistently delivers reliable energy estimates, even when double- and triple-zeta basis sets are employed. These results highlight the computational efficiency of the method, making it a promising option for large MP2 studies. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2504_03239 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets Fabiano, E. Della Sala, F. Chemical Physics Other Condensed Matter The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and environment-specific parameters to enhance predictive accuracy, effectively mitigating errors associated with finite basis sets. Evaluated using the aug-cc-pwCV$n$Z basis set family across a diverse set of molecular systems, including first- and second-row species, ACBE consistently delivers reliable energy estimates, even when double- and triple-zeta basis sets are employed. These results highlight the computational efficiency of the method, making it a promising option for large MP2 studies. |
| title | Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets |
| topic | Chemical Physics Other Condensed Matter |
| url | https://arxiv.org/abs/2504.03239 |