Multiwfn forum

lmangin

Member

Registered: 2020-02-19

Posts: 7

Multiwfn ELF calculation

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Multiwfn ELF calculation

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

lmangin

Member

Registered: 2020-02-19

Posts: 7

Re: Multiwfn ELF calculation

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!

Last edited by lmangin (2020-02-20 13:48:46)