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Re: Multiwfn gamma support

dummy@example.com (fyzan) — Tue, 04 Feb 2020 13:32:29 +0000

Thank you, sir for the explanation

Re: Multiwfn gamma support

dummy@example.com (sobereva) — Sun, 02 Feb 2020 23:58:53 +0000

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.

Re: Multiwfn gamma support

dummy@example.com (fyzan) — Sun, 02 Feb 2020 23:15:58 +0000

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

Re: Multiwfn gamma support

dummy@example.com (sobereva) — Sun, 02 Feb 2020 21:22:49 +0000

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

Re: Multiwfn gamma support

dummy@example.com (fyzan) — Sat, 01 Feb 2020 16:48:29 +0000

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

Re: Multiwfn gamma support

dummy@example.com (sobereva) — Sat, 01 Feb 2020 15:55:48 +0000

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.

Multiwfn gamma support

dummy@example.com (fyzan) — Sat, 01 Feb 2020 09:45:25 +0000

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.