标题： 小尺寸相关一致性核心-价层基组的MP2关联能精确外推 显示英文标题

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

摘要： 引入了原子校准基组外推（ACBE）方法作为一种从小基组外推MP2相关能量的稳健方法。与传统的外推技术不同，ACBE结合了系统和环境特定参数以提高预测准确性，有效减少了有限基组引起的误差。通过使用aug-cc-pwCV$n$Z基组族评估各种分子体系，包括第一行和第二行元素，ACBE始终提供可靠的能量估算，即使在双ζ和三ζ基组下也是如此。这些结果突显了该方法的计算效率，使其成为大规模MP2研究的一个有前景的选择。 显示英文摘要

摘要： 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.