Multiwfn forum / Intramolecular H-bonds analysis

Re: Intramolecular H-bonds analysis

dummy@example.com (sobereva) — Mon, 26 Feb 2024 19:44:44 +0000

Dear Mostafa,

It is suggested to use IRI analysis, see Chemistry—Methods 2021, 1, 231–239 DOI: 10.1002/cmtd.202100007
Tutorial of performing IRI analysis using Multiwfn: http://sobereva.com/multiwfn/res/IRI_tutorial.zip

Best,

Tian

Intramolecular H-bonds analysis

dummy@example.com (moabe) — Mon, 26 Feb 2024 15:38:18 +0000

Hi,
I'm interested in calculating the number of intramolecular hydrogen bonds (IMHB) for a molecule based on its XYZ coordinates. I'm wondering if Multiwfn package offers a feature to help me with this analysis. Thanks.

Best,
Mostafa