School of Chemistry, University of Sydney, Sydney, NSW2006, Australia.
School of Computing, Australian National University, Canberra, ACT2601, Australia.
J Phys Chem A. 2023 Jan 26;127(3):842-850. doi: 10.1021/acs.jpca.2c08408. Epub 2023 Jan 17.
We define a significant shell pair in an electronic structure calculation as one that generates at least one two-electron integral larger than a preset threshold. We define a significant shell quartet similarly. We then explore several methods for identifying nonsignificant pairs and quartets so that they can be avoided and computational efficiency improved. We find that the widely used Cauchy-Schwarz bound identifies most nonsignificant quartets but that the Hölder bound is slightly more powerful for identifying nonsignificant pairs.
我们将电子结构计算中的显著壳对定义为产生至少一个大于预设阈值的双电子积分的壳对。我们类似地定义显著壳四重态。然后，我们探索了几种识别非显著对和四重态的方法，以便可以避免它们并提高计算效率。我们发现，广泛使用的柯西-施瓦茨界可以识别大多数非显著四重态，但霍尔德界对于识别非显著对稍微更有效。
