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
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 ?
]]>