Electorhilic (HOMO) frontier density
Posted: Sat Nov 04, 2023 10:43 pm
How does WebMO calculate EFD?
It would seem that a Fukui f- function grid is calculated (and stored as f-.cub), then this is mapped onto a total electron density surface (stored as density.cub). E.g. in Jmol this might look like: "isosurface EFD cutoff 0.002 density.cub color absolute 0.000 0.0005 map f-.cub".
I am using Tian Lu's Multiwfn program to try and understand WebMO's surface generation theory and method. In Multiwfn, I generate the two .cub files, then display the mapped surface with the above Jmol command. However, the resulting surface, while vaguely similar, is significantly different from WebMO's. Multiwfn has almost every known kind of wavefunction calculation, so this should be possible.
It would seem that a Fukui f- function grid is calculated (and stored as f-.cub), then this is mapped onto a total electron density surface (stored as density.cub). E.g. in Jmol this might look like: "isosurface EFD cutoff 0.002 density.cub color absolute 0.000 0.0005 map f-.cub".
I am using Tian Lu's Multiwfn program to try and understand WebMO's surface generation theory and method. In Multiwfn, I generate the two .cub files, then display the mapped surface with the above Jmol command. However, the resulting surface, while vaguely similar, is significantly different from WebMO's. Multiwfn has almost every known kind of wavefunction calculation, so this should be possible.