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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,770

Website

The paper introducing IGMH analysis has been available on ChemRxiv!

Dear all,

Recently I finally found time to finish the (very long) paper for introducing independent gradient model based on Hirshfeld partition (IGMH) method, which has already been implemented in Multiwfn in 2020 (relevant code has been updated very recently. Please use latest version).

The paper now has been publicly accessible on ChemRxiv:https://chemrxiv.org/engage/chemrxiv/ar … 6dba431bd0

As can be seen from the paper, IGMH is a very ideal method of graphically exhibiting various kinds of interactions between two or more specific fragments, also it is able to provide quantitative data of characterizing atomic and atomic contributions to the interaction. IGMH usually has a much better graphical effect and than IGM, and physical meaning of IGMH is evidently more rigorous. Please carefully check the aforementioned paper, there are very detailed introduction, rich examples and careful comparisons.

Also I have prepared a very very detailed tutorial (40 pages) showing how to easily use Multiwfn to perform various forms of IGMH analysis, including both molecular and periodic systems. The tutorial can be downloaded at://www.umsyar.com/multiwfn/res/IGMH_tutorial.zip

If recently you will use IGMH method to publish research works, please temporarily cite the paper on ChemRxiv. I will soon submit the paper to sn academic journal; if finally it get published, at that time please cite the journal version.

I strongly believe IGMH will be a very popular method in the future in studying interactions in wide variety of chemical systems!