<![CDATA[Multiwfn forum / How to visualize E2 perturbation with VMD?]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1563 Sat, 07 Dec 2024 10:36:01 +0000 FluxBB <![CDATA[Re: How to visualize E2 perturbation with VMD?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4752#p4752 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

]]> Sat, 07 Dec 2024 10:36:01 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4752#p4752 <![CDATA[Re: How to visualize E2 perturbation with VMD?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4751#p4751 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

]]> Sat, 07 Dec 2024 01:12:55 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4751#p4751 <![CDATA[Re: How to visualize E2 perturbation with VMD?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4749#p4749 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

]]> Fri, 06 Dec 2024 22:33:26 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4749#p4749 <![CDATA[Re: How to visualize E2 perturbation with VMD?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4748#p4748 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

]]> Fri, 06 Dec 2024 20:30:00 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4748#p4748 <![CDATA[Re: How to visualize E2 perturbation with VMD?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4745#p4745 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

]]> Fri, 06 Dec 2024 17:27:11 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4745#p4745 <![CDATA[How to visualize E2 perturbation with VMD?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4742#p4742 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

]]> Fri, 06 Dec 2024 14:06:24 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4742#p4742