Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets

2025/04/04 by Eduardo Fabiano, Fabio Della Sala, Fabiano, E. +1
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Crystallography and molecular interactions #FOS: Physical sciences #Machine Learning in Materials Science #Other Condensed Matter (cond-mat.other)

paper · pdf · doi:10.48550/arxiv.2504.03239

openalex publication_date 2025/04/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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-pwCVnZ 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.

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