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

IF 1 4区 化学 Q4 CHEMISTRY, MULTIDISCIPLINARY Australian Journal of Chemistry Pub Date : 2023-01-01 DOI:10.1071/ch23101
Bun Chan, Junming Ho
{"title":"Counterpoise correction from a practical perspective: is the result worth the cost?","authors":"Bun Chan, Junming Ho","doi":"10.1071/ch23101","DOIUrl":null,"url":null,"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.","PeriodicalId":8575,"journal":{"name":"Australian Journal of Chemistry","volume":"1 1","pages":"0"},"PeriodicalIF":1.0000,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Australian Journal of Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1071/ch23101","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
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。
求助全文
约1分钟内获得全文 去求助
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.
期刊最新文献
Expanding on the plecstatin anticancer agent class: exchange of the chlorido ligand for N-heterocyclic ligands The quantification of radical concentration in organic radical polymers: techniques and challenges Synthesis and stability studies of constrained peptide–antimony bicycles The cyclobutene diester approach to alkyl citrate natural products Novel fluorinated thiazolidin-4-one derivatives: synthesis and anti-cancer potential against HepG2 and HCT116 cell lines
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1