Multiwfn forum

moabe

Member

Registered: 2023-06-26

Posts: 7

Intramolecular H-bonds analysis

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Intramolecular H-bonds analysis

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://www.umsyar.com/multiwfn/res/IRI_tutorial.zip

Best,

Tian