Multiwfn forum

fyzan

Member

Registered: 2020-01-25

Posts: 21

Multiwfn gamma support

Hi, I'm unable to get magnitude of gamma. I have used polar=gamma keyword in the input file. for some files I get values but for others ****** are displayed instead of value.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Multiwfn gamma support

Please upload your Gaussian input and output files (or send it to my E-mail), I will check the reason. Also please make sure that you are using the latest version of Multiwfn.

fyzan

Member

Registered: 2020-01-25

Posts: 21

Re: Multiwfn gamma support

Dear professor Lu, I have emailed you input and output files. I'm using Multiwfn version released on 2020-Jan-24.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Multiwfn gamma support

I have fixed this problem, please download the latest version from Multiwfn official site.

fyzan

Member

Registered: 2020-01-25

Posts: 21

Re: Multiwfn gamma support

Thanks sir, it works now. One more question sir, which value is more important to discuss magnitude of beta/gamma or beta || and gamma ||?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Multiwfn gamma support

Commonly you only need to focus on the total magnitude.
If you want to compare calculated result with experimental data, then beta || is useful, since it can be determined experimentally.

fyzan

Member

Registered: 2020-01-25

Posts: 21

Re: Multiwfn gamma support

Thank you, sir for the explanation