Multiwfn新版本对IGM分析的重要更新

sobereva · 发表于 Post on 2020-4-20 19:45:57

以下内容从Multiwfn英文论坛转载过来（http://sobereva.com/wfnbbs/viewtopic.php?id=314）。之后我会找机会把我提出的IGMH（IGM based on Hirshfeld partition of molecular density）写个博文介绍，想尝鲜的话就先看下面提到的手册里的介绍和例子，比IGM的图像效果有显著优势，明显没有IGM等值面那么肥，又不像RDG等值面那样边缘容易有锯齿，而且物理意义比IGM更严格。

Today I uploaded the new Multiwfn 3.7(dev) to Multiwfn website. There are three major changes about the independent gradient model (IGM) analysis:
(1) The code used to calculate atom pair dg index has been completely rewritten. Originally, the index is calculated based on evenly distributed grid, the accuracy is relatively poor. In the new version, it is calculated based on multi-center integration grid, the accuracy is significantly improved, while the cost is markedly lowered. Due to the significant change of the integration algorithm, you will find the result calculated by the new version is somewhat different to that by old versions (usually, the difference should be less than 5%).
(2) A new form of IGM proposed by me very recently has been implemented in Multiwfn, it is named as IGMH. Please check Section 3.23.6 of the manual for detail. The advantage of IGMH over the original IGM is illustrated in the example given in Section 4.20.11.
(3) The intrinsic bond strength index (IBSI) proposed in J. Phys. Chem. A, 124, 1850 (2020) is defined in the framework of IGM. Now it can be directly calculated by a new function in bond order analysis module. Please check Section 3.11.9 for introduction of this function as well as Section 4.9.6 for example.

冰释之川 · 发表于 Post on 2020-4-20 21:34:00

感觉社长可以搞一篇IGMH文章用来单独引用啊

sobereva · 发表于 Post on 2020-4-20 22:43:25

冰释之川发表于 2020-4-20 21:34
感觉社长可以搞一篇IGMH文章用来单独引用啊

我现在正在写一篇叫Independent gradient model (IGM) for visual study of interactions in chemical systems: original idea, extensions, applications and implementation in the Multiwfn code的文章

Peter_zhong · 发表于 Post on 2020-5-9 19:48:31

老师之前的IGM那篇博文里的例子可以拿igmh来实现了吗？我刚用igmh试了（那篇博文里的: 5 实例：考察Actos四聚体中的相互作用）一样没有显示

sobereva · 发表于 Post on 2020-5-10 11:00:23

Peter_zhong 发表于 2020-5-9 19:48
老师之前的IGM那篇博文里的例子可以拿igmh来实现了吗？我刚用igmh试了（那篇博文里的: 5 实例：考察Actos ...

没显示肯定是你用的输入文件不对（比如用的是只含结构而不含波函数的输入文件。注意IGMH是基于实际波函数来算的），或者等值面数值没恰当调节

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[Multiwfn功能更新] Multiwfn新版本对IGM分析的重要更新

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