Multiwfn forum

sourikanair

Member

Registered: 2020-05-27

Posts: 12

ELF and LOL

I wish to study localization of electrons in dexamethasone molecule. While executing ELF of the molecule in a plane, I saw lot of options such as  XY plane   2: XZ plane   3: YZ plane  4: Define by three atoms etc. To plot the entire ELF of the molecule which option is suitable?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: ELF and LOL

Please check Section 3.5.2 of Multiwfn manual, the meaning of various options for defining the plotting plane has been described.

PS: Since dexamethasone is not a planar molecule, and there is no plane of great interest, plotting plane map may be not a good choice. Studying isosurface map of ELF/LOL instead may be more useful.