Multiwfn forum

Boris_22

Member

Registered: 2022-07-05

Posts: 2

bonding disappear in IGM analysis

Dear Prof. Tian Lu

I tried to study the inter and intra molecular interaction between two fragments through IGM analysis following the instruction from the manual. But I found that the bond path between Zn and N disappear when i check the final result using VMD 1.9.3. I have used B3LYP basis set 6-311g for my calculation.
I am a beginner so i don't know what to do please help.

with regards

Boris W

Last edited by Boris_22 (2022-07-07 02:56:46)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: bonding disappear in IGM analysis

Dear Boris W,

Perhaps you didn't properly define fragments. If you hope to use delta_g_inter isosurface to reveal interaction between Zn and other parts, Zn should be defined as an individual fragment.

By the way, using IGMH instead is highly recommended. See J Comput Chem. 2022;43:539–555 DOI: 10.1002/jcc.26812 for introduction of IGMH, and there is a very detailed tutorial of performing IGMH analysis using Multiwfn://www.umsyar.com/multiwfn/res/IGMH_tutorial.zip

Note that 6-311g is too poor because it lacks of polarization function. At least 6-31G* should be used.

Best regards,

Tian

Boris_22

Member

Registered: 2022-07-05

Posts: 2

Re: bonding disappear in IGM analysis

Thank you so much for your valuable time prof. I will incorporate the changes mentioned by you and checked again.

with regards,

Boris W.