Counterpoise correction from a practical perspective: is the result worth the cost?

IF 1 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY
Bun Chan, Junming Ho
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引用次数: 0

Abstract

In the present study, we have examined the utility of counterpoise (CP) corrections, the zero-cost geometric counterpoise (gCP) correction, and the double-ζ vDZP basis set, in representative examples of computational chemistry investigations. The tests include reaction energies and barriers in mechanisms of catalysis, and binding of substrates with enzyme active sites. Drawbacks of the CP approach include: it is more costly than calculations with the same basis set without applying CP corrections, multiple computations may be required where a single species is used in multiple instances, and it is only applicable to intermolecular interactions. In comparison, using gCP or vDZP is less costly. Their overall accuracy is comparable to CP, although the three approaches show variable performances for different systems. Thus, the use of a large basis set remains more consistent in obtaining results that are closer to the basis-set limit. Where the computational cost poses a challenge, the use of gCP or vDZP would be more advantageous than CP in terms of cost and simplicity.
从实际角度平衡修正:结果值得付出代价吗?
在目前的研究中,我们已经检查了平衡(CP)修正的效用,零成本几何平衡(gCP)修正,和双ζ vDZP基集,在计算化学研究的代表性例子。测试包括反应能和催化机制中的障碍,底物与酶活性位点的结合。CP方法的缺点包括:与不应用CP校正的相同基集的计算相比,它的成本更高,在多个实例中使用单个物种可能需要多次计算,并且它仅适用于分子间相互作用。相比之下,使用gCP或vDZP的成本更低。它们的总体精度与CP相当,尽管这三种方法在不同的系统中表现出不同的性能。因此,在获得更接近基集极限的结果时,使用大基集保持更一致。在计算成本较高的地方,使用gCP或vDZP在成本和简单性方面比使用CP更有利。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Australian Journal of Chemistry
Australian Journal of Chemistry 化学-化学综合
CiteScore
2.50
自引率
0.00%
发文量
65
审稿时长
1.3 months
期刊介绍: Australian Journal of Chemistry - an International Journal for Chemical Science publishes research papers from all fields of chemical science. Papers that are multidisciplinary or address new or emerging areas of chemistry are particularly encouraged. Thus, the scope is dynamic. It includes (but is not limited to) synthesis, structure, new materials, macromolecules and polymers, supramolecular chemistry, analytical and environmental chemistry, natural products, biological and medicinal chemistry, nanotechnology, and surface chemistry. Australian Journal of Chemistry is published with the endorsement of the Commonwealth Scientific and Industrial Research Organisation (CSIRO) and the Australian Academy of Science.
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