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评估成本和准确性在两个点的完整基准设置外推方案使用有效的分散基准设置

Aiswarya M Parameswaran¹, Antonio Fernández-Ramos², Donald G Truhlar¹

¹Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.

The journal of physical chemistry. A

|December 3, 2024

概括

研究人员发现,使用较小的jun-cc-pVXZ或jul-cc-pVXZ基数组来推断到完整基数组 (CBS) 极限提供了一个成本有效的替代方案. 这种方法实现了与较大的基数集可比的精度,优化了电子结构计算中的计算费用.

科学领域:

计算化学计算化学
量子化学是一个量子化学.
电子结构理论电子结构理论

背景情况:

完整基准集 (CBS) 外推对于准确的电子结构计算至关重要.
传统方法通常依赖于大型,计算上昂贵的相关性一致的基础集.
之前的研究已经探索了用增强基础集的两点推断方案.

研究的目的:

为了研究较小的基础集的有效性,用于CBS外推.
评估使用jun-cc-pVXZ和jul-cc-pVXZ基准集的成本-绩效权衡.
为了确定与较大的基数集可与较低的计算成本实现可比性准确性.

主要方法:

采用两点推断方案来确定CBS极限.
使用了jun-cc-pVXZ和jul-cc-pVXZ基础集,其中包含的分散函数较少.
从较小的基础集与较大,增强的基础集 (aug-cc-pVXZ) 获得的结果进行比较.

主要成果:

使用jun-cc-pVXZ和jul-cc-pVXZ基数组进行外推,结果的准确性与使用更大的基数组获得的结果相比.
较小的基础集可以显著降低计算成本.
这种方法在准确性和计算成本之间提供了有利的平衡.

结论:

较小的基础集,如jun-cc-pVXZ和jul-cc-pVXZ对于CBS推断是有效的.
使用这些较小的基础集,为实现准确的电子结构结果提供了一个计算效率高的策略.
这种方法为研究人员提供了一个实用的妥协方案,平衡准确性和资源限制.

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