Multiwfn forum / IGM and QTAIM

Re: IGM and QTAIM

dummy@example.com (sobereva) — Tue, 23 Sep 2025 21:12:23 +0000

They are all listed on my RG, you can send request.

Re: IGM and QTAIM

dummy@example.com (saeed_E) — Tue, 23 Sep 2025 08:19:54 +0000

Dear Tian,
I tried to download DOI: 10.1002/anie.202504895 and DOI: 10.1016/B978-0-12-821978-2.00076-3, but unfortunately, our university does not support these publishers.
Could you please send me a copy of these articles through my Email or RG?
In advance, please accept my deepest gratitude, and excuse me for burdening you with such a request.

Best regards,
Saeed

Re: IGM and QTAIM

dummy@example.com (saeed_E) — Mon, 22 Sep 2025 21:02:49 +0000

Your kind attention, together with introducing highly valuable references, is deeply appreciated.
Saeed

Re: IGM and QTAIM

dummy@example.com (sobereva) — Mon, 22 Sep 2025 12:36:05 +0000

Please look at my reviews:

Tian Lu, Visualization Analysis of Covalent and Noncovalent Interactions in Real Space, Angew. Chem. Int. Ed., 137, e202504895 (2025) DOI: 10.1002/anie.202504895
Tian Lu, Qinxue Chen, Visualization Analysis of Weak Interactions in Chemical Systems (2023), in Comprehensive Computational Chemistry, Vol. 2 pp. 240-264. Oxford: Elsevier. DOI: 10.1016/B978-0-12-821978-2.00076-3

Also, in my IRI original paper (Chemistry—Methods, 1, 231-239 (2021) DOI: 10.1002/cmtd.202100007), I presented an example clearly showing QTAIM cannot exhibit intramolecular H-bond while IRI can, and I carefully discussed the underlying reason.

PS: I recommend IGMH instead of IGM, the former has evidently better isosurface.

IGM and QTAIM

dummy@example.com (saeed_E) — Sun, 21 Sep 2025 23:50:28 +0000

Dear Tian,
It is well known that, in the some case of molecular systems, QTAIM is not able to correctly show the bond path and BCP regarding an interaction between two sites. That is, while there is an interaction between atoms A and B, QTAIM analysis does not show corresponding bond path and BCP between A and B. On the other hand, in such cases, IGM is nicely able to provide corresponding spike regarding interaction between A and B, resolving the QTAIM drawback.
Please, if possible, introduce me a decisive and valuable reference for such cases so that I can cite that in my manuscript (while I am sure such references are present on my PC, I could not find them!).

Best regards,
Saeed