Multiwfn forum / Multiwfn ELF calculation

Re: Multiwfn ELF calculation

dummy@example.com (lmangin) — Thu, 20 Feb 2020 13:47:22 +0000

I actually realized that I had added with Topmod a wrong symmetry. Maybe this thread should be deleted since my question arises from a mistake and is eventually not relevant to Multiwfn users.
Thank you for you quick reply, and thank you for the Multiwfn package which is really clear and user friendly!

Re: Multiwfn ELF calculation

dummy@example.com (sobereva) — Thu, 20 Feb 2020 04:31:05 +0000

The first figure is evidently incorrect, the second one looks reasonable.

The definition of ELF in Multiwfn and Topmod for closed-shell cases is identical, however, for open-shell cases the result may be different (the one employed in Multiwfn was strictly derived by me in DOI: 10.3866/PKU.WHXB20112786). Please check the ELF part in Section 2.6 of Multiwfn manual for introduction of the ELF. As mentioned in this part, Multiwfn also supports other variants of ELF.

There is a video tutorial that makes you quickly understand how to visualize ELF isosurface directly via Multiwfn and generate very pretty figure via ChimeraX based on cube file exported by Multiwfn:
Plotting electron localization function (ELF) isosurface using Multiwfn and ChimeraX
https://youtu.be/vC48iEB8PwI

Multiwfn ELF calculation

dummy@example.com (lmangin) — Wed, 19 Feb 2020 20:10:07 +0000

Hi all,

I am a beginner on Electron Localization Function analysis and am practicing on the acetone molecule.
I generated the ELF grid with Topmod and with Multiwfn, using the same .wfn input file.
It seems like both softwares give different results wehn I vizualize the cubes with Molekel (see images attached: the surfaces with the 4 large spherical basins around the O atom has been generated with Topmod, and the other one with Topspin.

Is Multiwfn calculating the ELF in a different way? Or did I make a mistake somewhere when generating the grid ?

Thanks in advance.