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Type: 
Journal
Description: 
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-pwCVZ 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.
Publisher: 
Publication date: 
4 Apr 2025
Authors: 

E Fabiano, F Della Sala

Biblio References: 
Origin: 
arXiv preprint arXiv:2504.03239