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Re: IGM

dummy@example.com (Louischarlc0) — Sat, 26 Feb 2022 15:34:11 +0000

I think I've managed to sort it out now thanks.

Regards
Louis-Charl

Re: IGM

dummy@example.com (Louischarlc0) — Sat, 26 Feb 2022 15:22:01 +0000

cp2k. One of the steps in the tutorial says toggle exporting . molden file but it does not produce anything.

Regards
Louis-Charl

Re: IGM

dummy@example.com (sobereva) — Sat, 26 Feb 2022 11:59:35 +0000

Dear Louis-Charl,

Which quantum chemistry program did you use? Which problem did you encounter?

Best,

Tian

Re: IGM

dummy@example.com (Louischarlc0) — Sat, 26 Feb 2022 09:15:42 +0000

Dear Prof Lu

I'm struggling to produce the .molden file in section 4.1 of the tutorial. I've also read through section 2.9 of the manual. Is there any alternative on how you can produce the .molden file?

Thanks in advance

Regards
Louis-Charl

Re: IGM

dummy@example.com (sobereva) — Fri, 25 Feb 2022 02:20:59 +0000

Dear Louis-Charl,

IGMH well applies to any system.

Regards,

Tian

Re: IGM

dummy@example.com (Louischarlc0) — Thu, 24 Feb 2022 15:05:58 +0000

Thank you for your response. Are the steps on for sections 4.-4.3 in the IGMH tutorial applicable to large organic molecules also?

Thanks in advance

Regards
Louis-Charl

Re: IGM

dummy@example.com (sobereva) — Thu, 24 Feb 2022 02:58:59 +0000

I don't know why you plotted plane map rather than isosurface map. For complicate structure, using isosurface map is often clearer and easier to analyze.

In addition, the effect of plane map is strongly dependent of the plotting plane you chosen. The plotting plane should fully cover the local region that you are interested in. Multiwfn provides many ways to flexibly define the plotting plane, see Section 3.5.2 of Multiwfn manual.

Re: IGM

dummy@example.com (Louischarlc0) — Wed, 23 Feb 2022 16:47:37 +0000

This is the image that I obtained after I uploaded the pdb file of a porphyrin structure

Re: IGM

dummy@example.com (sobereva) — Wed, 23 Feb 2022 15:22:51 +0000

Dear Louis-Charl,

I don't understand your meaning, please upload a screenshot to clarify the situation you encountered.

Best regards,

Tian

IGM

dummy@example.com (Louischarlc0) — Wed, 23 Feb 2022 11:00:29 +0000

Dear Prof Lu

I'm struggling to obtain a well defined image as on page 768 for my compounds, although I've used different colour scales. What should I do to get a well-defined image?

Thanks in advance

Regards
Louis-Charl