Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 252

How to visualize E2 perturbation with VMD?

Dear Tian,
Could you please let me know how the isosurface regarding a given E(2) perturbation, e.g. LP(N)--->Pi*(C-O), could be visualized with VMD?

Sincerely,
Saeed

Last edited by saeed_E (2024-12-06 14:12:41)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,856

Website

Re: How to visualize E2 perturbation with VMD?

Dear Saeed,

You can simultaneously plot the corresponding two orbitals in VMD. See J. Comput. Chem., 40, 1488 (2019) for example (this paper directly plotted two NBOs in main function 0 of Multiwfn).

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 252

Re: How to visualize E2 perturbation with VMD?

Dear Tian,
Thank you very much.
I will study the mentioned paper and, if possible and you kindly let me, I will contact you if I encounter any problems.

Sincerely,
Saeed

saeed_E

Member

Registered: 2019-12-21

Posts: 252

Re: How to visualize E2 perturbation with VMD?

Dear Tian,
I exactly want to reach orbitals interactions such as what is shown in Figure 5 of "Molecules 2024, 29, 5739. https://doi.org/10.3390/molecules29235739". Please excuse me, I could not attach only figure 5 and I had to include the article information.

In this article, authors have claimed that they used VMD to plot such nice orbital interactions. If possible, please let me know how I can reach such beautiful orbital interactions using VMD.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,856

Website

Re: How to visualize E2 perturbation with VMD?

Dear Saeed,

I have a relevant blog article http://sobereva.com/134. Briefly speaking, you need to use main function 5 of Multiwfn to respectively export cube file for the two NBOs, and then load them into VMD, and properly set graphical representation to show their isosurfaces.

Best regards,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 252

Re: How to visualize E2 perturbation with VMD?

Dear Tian,
Many thanks for your kind attention and so valuable guidance. I will do exactly according to your so nice blog article.

Sincerely,
Saeed