Multiwfn forum

vinimart

Member

Registered: 2019-09-03

Posts: 7

functions of r.

Hello fellows.
I read in manual that ESP analyzes the potentials on vdW surface, wich is the isosurface with 0.001 a.u. of electron density.  So if i'm analyzing my molecule through QTAIM, and i calculate properties like ESP and electrostaic potential from electrons or atomic charges, as those are functions of r i imagine that r is the distance between the nuclear attractor and the isosurface where the electron density is 0.001 a.u wich also would be the distance between the nuclear attractor and the bond critical point right?. As the isosurface is not a sphere, r would vary and so would ESP and the other potentials along with r, so the value i get is an average over the surface. Am i right?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: functions of r.

It seems that you have a serious misunderstanding of a key concept. The variable "r" in electron density, ESP and so on corresponds to coordinate vector (x,y,z) in 3D space, in other words, it is absolute position in Cartesian coordinate, it is not something like "distance between the nuclear attractor and the isosurface"