How to visualize the results of Multiwfn using Gaussview ?

maximos · 2021-02-02 11:19:40

Hi,
Multiwfn is great and a wonderful program, and I just performed my first analysis using the program (ELF analysis) by following the tutoriel of Mr. Sobereva, but i don't like like the visualisation using VMD, and i wonder if i thers is a trick that make to visualize the results using Gaussview? I tried, but i didn't succeed, the bonds between carbon atoms and the attractors was too short.

Many thanks in advance
Maximos

Last edited by maximos (2021-02-02 11:19:58)

sobereva · 2021-02-02 15:03:31

I don't fully understand your question. Do you want to use gview to display atoms and ELF attractors located by basin analysis of Multiwfn?

maximos · 2021-02-02 15:20:56

Yes, that's what i mean, because i used VMD for the visualization as you explain in your tutorial, but my supervisor didn't like the results very much.

I found this article about the same question (http://bbs.keinsci.com/thread-16326-1-1.html), I follow your instructions, but i got unsatisfying results.

Last edited by maximos (2021-02-02 15:41:45)

sobereva · 2021-02-02 17:14:33

The only way of visualizing attractors in gview is defining them as dummy atoms (X) in Gaussian .gjf file, as I noted in http://bbs.keinsci.com/thread-16326-1-1.html.

If you do not hope gview to automatically add bonds between dummy atoms and real atoms, you can enter "Tools" - "Custom Bonding parameter", and add new terms defining the bonding threshold between X and existing elements, then click "Apply" to take effect, the unwanted bonds will be cleaned. Note that this function is only available since GaussView 6.0.

maximos · 2021-02-03 08:38:36

Hello,
I followed your instructions, but the results was disappointing, i don't know where the problem come from ? Why the Multiwfn GUI show a good results, but Gaussview can't ?
I hope in the futur that Multiwfn support Gaussview.

My warmest thanks.

Last edited by maximos (2021-02-03 08:43:22)

sobereva · 2021-02-03 14:42:10

I have updated Multiwfn on Multiwfn website, new version is able to export .gjf carrying attractors, then you can easily visualize attractors in GaussView.

New content has been added to Section 4.17.2 of Multiwfn manual:

The attractors located by Multiwfn can be visualized via third-part softwares. To visualize them in VMD (http://www.ks.uiuc.edu/Research/vmd/), you should choose "-4 Export attractors as pdb/pqr/txt/gjf file" and select corresponding option to export all attractors as .pdb or .pqr file, which can be loaded and plotted VMD (PS: In .pqr file, the atomic charge column corresponds to function value at the attractor). The atoms and attractors can also be exported as .gjf using corresponding suboption, then you can use GaussView to easily visualize attractors. After loading the .gjf file into GaussView, it is suggested to choose "File" - "Preference" - "View" - "Display Format" - "Molecule", and then set low layer as "Tube" style. It is also suggested to disable showing labels in GaussView. The following map shows ELF attractors of CH3NO2 displayed in this way:

maximos · 2021-02-04 11:49:35

Thank you so much Professor Tian Lu, for taking the time to help me.

Multiwfn forum

#1 2021-02-02 11:19:40

How to visualize the results of Multiwfn using Gaussview ?

#2 2021-02-02 15:03:31

Re: How to visualize the results of Multiwfn using Gaussview ?

#3 2021-02-02 15:20:56

Re: How to visualize the results of Multiwfn using Gaussview ?

#4 2021-02-02 17:14:33

Re: How to visualize the results of Multiwfn using Gaussview ?

#5 2021-02-03 08:38:36

Re: How to visualize the results of Multiwfn using Gaussview ?

#6 2021-02-03 14:42:10

Re: How to visualize the results of Multiwfn using Gaussview ?

#7 2021-02-04 11:49:35

Re: How to visualize the results of Multiwfn using Gaussview ?

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