Multiwfn forum

SM_4

Member

Registered: 2024-02-15

Posts: 1

Question about IBSIW values from IGMH analysis

Dear Prof. Tian Lu

I intend to utilize the IBSIW values derived from IGMH analysis to investigate the parts of the catalyst that exhibit significant interaction with the substrate in a TS structure. Although I have successfully calculated these values, I am uncertain whether they can be employed to draw comparisons between different TS structures. Are these IBSIW values absolute or relative measures?  For instance, can one assert that 'TS-(R) demonstrates a more substantial CH/O interaction (IBSIW=0.3) in contrast to TS-(S), which exhibits a relatively minimal CH/O interaction (IBSIW=0.2)'? Is it viable to make such a statement?

Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Question about IBSIW values from IGMH analysis

This comparison is reasonable.

golfer

Member

Registered: 2024-02-26

Posts: 3

Re: Question about IBSIW values from IGMH analysis

Hi,

I already installed the Multiwfn 3.8 version on LINUX but I can't see the option 10 for Bond Order Analysis (IGMH). It is normal ?

Thanks in advance.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Question about IBSIW values from IGMH analysis

"10 Intrinsic bond strength index (IBSI)" is in main function 9

golfer

Member

Registered: 2024-02-26

Posts: 3

Re: Question about IBSIW values from IGMH analysis

Hi,

Sorry, I can't find the IBSIH option.
Can you help me, please ?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Question about IBSIW values from IGMH analysis

You version is too old. Multiwfn 3.8(dev) has been updated several hundereds of times since 2020 (you may check "update history" in Multiwfn website). Please update your Multiwfn to the latest version, you will find that option.