Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions,Wiley Interdisciplinary Reviews: Computational Molecular Science

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Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2019-08-22 , DOI: 10.1002/wcms.1442
Giovanni Bistoni ₁

Affiliation

Noncovalent interactions (NCIs) play a major role in essentially all fields of chemical research. Energy decomposition analysis (EDA) schemes provide in‐depth insights into their nature by decomposing interaction energies into additive contributions, such as electrostatics, polarization, and London dispersion. Although modern local variants of the “gold standard” coupled‐cluster singles and doubles method plus perturbative triples (CCSD(T)) have made it possible to accurately quantify NCIs for relatively large systems, extracting chemically meaningful energy terms from such high level electronic structure calculations has been a long lasting challenge in computational chemistry. This review describes basic principles, interpretative aspects and applications of recently developed coupled cluster‐based EDAs for the analysis of NCIs. The focus is on computationally efficient methods for systems with a few hundred atoms, for example, the recently introduced local energy decomposition analysis. In order to draw connections between different interpretative frameworks, these schemes are compared with other popular approaches for the quantification and analysis of NCIs, such as Symmetry Adapted Perturbation Theory and supermolecular EDAs based on mean‐field as well as correlated approaches. Strengths and limitations of the various techniques are discussed.

中文翻译：

在希尔伯特空间中找到化学概念：非共价相互作用的耦合聚类分析

非共价相互作用（NCI）基本上在化学研究的所有领域中都扮演着重要角色。能量分解分析（EDA）方案通过将交互作用的能量分解为累加的贡献（例如静电，极化和伦敦色散），从而深入了解其性质。尽管“金标准”耦合集群单双打方法加上微扰三元组（CCSD（T））的现代本地变体已经可以为相对较大的系统准确地量化NCI，但可以从这种高级电子结构中提取具有化学意义的能量项计算一直是计算化学领域的长期挑战。这篇综述描述了用于NCI分析的最近开发的基于群集的耦合EDA的基本原理，解释方面和应用。重点是针对具有数百个原子的系统的高效计算方法，例如，最近引入的局部能量分解分析。为了在不同的解释框架之间建立联系，将这些方案与其他流行的NCI定量和分析方法进行了比较，例如对称适应扰动理论和基于均值场及相关方法的超分子EDA。讨论了各种技术的优点和局限性。例如对称适应扰动理论和基于均值场以及相关方法的超分子EDA。讨论了各种技术的优点和局限性。例如对称适应扰动理论和基于均值场以及相关方法的超分子EDA。讨论了各种技术的优点和局限性。

更新日期：2019-08-22

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