NBOView can provide a variety of 1-, 2-, and 3-dimensional graphical images of electronic orbitals (or total electron density) in individual or composite forms, using a variety of file formats suitable for viewing or printing:

2015年6月7日 · 从NBO模块的二阶微扰能的分析结果看，NBO 12（N的孤对电子轨道）和NBO 56（C-O的反π键）之间有很强的相互作用，这能够使体系能量下降62.8kcal/mol。 像这种情况，同时绘制两条轨道的图形来分析它们的相位交叠是很有意义的。

graphical images for a wide variety of localized (NAO, NHO, NBO, NLMO, or pre-orthogonal counterparts) and delocalized (CMO) orbital types. • Interactively searching final NBO output. With the NBOSearch “data miner” module, you can obtain selected output NBO descriptor values, scan output for extremal entries, and prepare graphical

In quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density. The NBOs are one of a sequence of natural localized orbital sets that include "natural atomic orbitals" (NAO), "natural hybrid orbitals" (NHO), "natural bonding orbitals" (NBO) and "natural (semi-)localized molecular orbitals" (NLMO).

2 天之前 · 这个帖子把NBO分析相关的综述、书籍等资源进行汇总，以便学习NBO方法。 网上也有一些乱七八糟的某些原创的NBO资料，由于多数错误百出，误人子弟，这里就不贴了。 这里还是要强调，NBO分析方法有很多严重局限性（比如基于定域化轨道图景而难以描述离域、NBO轨道搜索方式往往不合理、不适合讨论分子间相互作用等等），导致其用处是颇为有限的，然而大量文献都不重视这一点，将NBO肆意乱用、乱解释分析结果，很多初学者也往往跟风乱用NBO。 这里 …

The pair of images below illustrates the canonical (left) and natural (left) highest occupied molecular orbital (HOMO) for acetone. The localization is usually carried out as part of a so-called Natural Bond Orbital (NBO) analysis.

NBO 7.0 is the current version of the broad suite of 'natural' algorithms for optimally expressing numerical solutions of Schrödinger's wave equation in the chemically intuitive language of Lewis-like bonding patterns and associated resonance-type 'donor-acceptor' interactions.

NBOView 2.0 employs a highly sophisticated optical ray-tracing model to achieve "photograph-like" imagery for a wide variety of localized (NAO, NHO, NBO, NLMO, or pre-orthogonal counterparts) and delocalized (CMO) orbital types.

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2023年10月16日 · 之前参考sob老师[/backcolor]http://sobereva.com/134[/backcolor]帖子里的内容进行计算，想要使用NBO plot文件看轨道，但是因为所含的体系中有Ce原子，需要用NBO7.0版 ...,计算化学公社