I have been trying to learn QTAIM analysis for understanding hydrogen bonding interaction .
I have basic knowledge of Gaussian software and Density functional theory.
To conduct QTAIM analysis, it's essential to compute electron density and its derivatives (gradient and Laplacian) at various points in space. This data plays a key role in identifying critical points (bond, ring, and cage), bond paths, and other characteristics within the electron density.
Dedicated open-source software such as Multiwfn is available to analyse output files produced by quantum chemistry software (say, Gaussian and ORCA), facilitating QTAIM analysis. Ensure you consult the documentation and tutorials provided by these programs to grasp their specific applications (you have a dedicated user manual for it, and you also have a YouTube tutorial).
Furthermore, delving into the original literature on QTAIM by Bader and related studies can enhance your comprehension of the fundamental concepts involved.
The freely available Multiwfn (http://sobereva.com/multiwfn) is easy-to-use and very fast for QTAIM analysis, and there are rich examples in Multiwfn manual. There is a document "Multiwfn quick start.pdf" in Multiwfn package, please search "AIM" in it, you will know which manual section should be read. For Gaussian users, Multiwfn is able to load .wfn or .wfx or .fch file exported by Gaussian DFT calculation as input file for the QTAIM analysis, see beginning of Chapter 4 of Multiwfn manual on how to generate one or them.
QTAIM is very useful in studying H-bond, see my publication J. Comput. Chem. 2019, 40, 2868–2881 DOI: 10.1002/jcc.26068 for example.
You can have a look at TopChem2 (https://www.lct.jussieu.fr/pagesperso/pilme/topchempage.html). It can perform the calculations for a QTAIM analysis. You can try the online version http://topchemweb.sorbonne-universite.fr/) on the server of the theoretical chemistry lab. You just need a wfn file (from Gaussian for example) to perform calculations.
Dear, Johanna Klein , thank you so much for your helpful response! I really appreciate you pointing me towards TopChem2 for QTAIM analysis. I'll definitely check out both the software and the online version. Thanks again for your guidance!
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