在A24数据集中,将可区分的集群方法与标准CCSDT (Q) 非共价相互作用能量进行比较
S Lambie1, C Rickert2, D Usvyat2
1Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart, Germany.
The Journal of chemical physics
|September 16, 2025
概括
新的可区分集群 (DC) -CCSDT和单数值分解 (SVD) -DC-CCSDT方法准确计算后合集群 (CC) 的能量. 这些低成本的计算化学工具的性能优于CCSDT和CC的单一,双重和扰乱三倍 [CCSD(T) ].
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
- 理论化学 理论化学
背景情况:
- 结合集群 (CC) 和扩散蒙特卡洛 (DMC) 方法之间存在差异.
- 高级CC方法,如单,双和扰乱三倍的CC,在计算上是昂贵的.
- 需要具有成本效益的方法来实现CCSD后的准确性.
研究的目的:
- 系统地检查量子化学方法中的错误.
- 开发和评估新的低成本CC方法.
- 复制超出CCSD的高精度相关性能量.
主要方法:
- 可以区分的集群 (DC) -CCSDT方法.
- 单值值分解 (SVD) -DC-CCSDT方法.
- 在A24数据集上测试了CCSDT (Q) 相对应相互作用能量.
主要成果:
- 在SVD-DC-CCSDT和DC-CCSDT方法中,对CCSDT (Q) 能量具有很高的保真度.
- 这两种方法都优于标准的CCSDT和CCSDT计算.
- 基于SVD的校正提高了大型原子轨道基础集的精度.
结论:
- SVD-DC-CCSDT为后CCSD计算提供了一个准确和高效的替代方案.
- 能够计算以前难以处理的能量.
- 为复杂的量子化学问题提供了有价值的工具.
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