EDA-NOCV化学键分析（一般化学键）

使用该功能发表的代表性工作：

• M(CO)8(M=Ca、Sr、Ba)也遵守18电子规则(Science, 2018)
• 使用ETS－NOCV研究MAO表面活化、成键相互作用
• ETS-NOCV description of σ-hole bonding
• Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)
• Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method
• Metal-interacted histidine dimer: an ETS-NOCV and XANES study
• Spin-resolved NOCV analysis of the zeolite framework influence on the interaction of NO with Cu(I/II) sites in zeolites|Spin-resolved NOCV analysis of the zeolite framework influence on the interaction of NO with Cu(I/II) sites in zeolites
• QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes
• Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)
• Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies
• Bond-strengthening π backdonation in a transition-metal π-diborene complex, (NATURE CHEMISTRY)
• Origin of Binding of Ammonia–Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV

参考文献：

Applications of the ETS-NOCV method in descriptions of chemical reactions，

Mariusz Paweł Mitoraj, Monika Parafiniuk, Monika Srebro, Michał Handzlik, Agnieszka Buczek, Artur Michalak

J Mol Model (2011) 17:2337–2352

在片段之间成键的时候，如果alpha电子和beta电子的行为是相同的，那么ETS-NOCV > ETS-NOCV analysis选项可以选择close-shell（当然选择open-shell也可以，只是得到的alpha和beta的结果是一样的）；如果alpha电子和beta电子的行为不同，那么ETS-NOCV > ETS-NOCV analysis选项里面必须选择open-shell。

总的来说，对待片段，实际上也就是对片段进行的一个单点计算，因此电荷、自旋极化、收敛情况，都是同样需要注意的。

• ETS-NOCV计算：分析HCN体系中的H-C键，H、CN均为电中性
• ETS-NOCV计算：以H-CN为例，拆分为H＋、CN－带电片段
• ETS-NOCV计算：环己烯分为两个三重态片段

NOCV orbital、NOCV density、NOCV Def(ference) density的化学直观含义，参考：ETS-NOCV理论

以上计算中对于开壳层片段计算，实际上可以采用AMS2019.301得到更精确的处理，参考：EDA-NOCV化学键分析（配位键）：配合物的EDA-NOCV分析（Science 2018）