Multiwfn gamma support

fyzan · 2020-02-01 09:45:25

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 · 2020-02-01 15:55:48

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 · 2020-02-01 16:48:29

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

sobereva · 2020-02-02 21:22:49

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

fyzan · 2020-02-02 23:15:58

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 · 2020-02-02 23:58:53

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 · 2020-02-04 13:32:29

Thank you, sir for the explanation

Multiwfn forum

#12020-02-01 09:45:25

Multiwfn gamma support

#22020-02-01 15:55:48

Re: Multiwfn gamma support

#32020-02-01 16:48:29

Re: Multiwfn gamma support

#42020-02-02 21:22:49

Re: Multiwfn gamma support

#52020-02-02 23:15:58

Re: Multiwfn gamma support

#62020-02-02 23:58:53

Re: Multiwfn gamma support

#72020-02-04 13:32:29

Re: Multiwfn gamma support

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