Multiwfn forum

mbergami

Member

Registered: 2020-01-12

Posts: 9

Spherically averaged function for spin density

Hi all,

I would like to know what is the difference between Radial Distribuction Function (RDF) of spin density and spherically averaged spin density.

When I calculate RDF of spin density the program give me the option "7 Export the spherically averaged function", and it isn't clear to me what is this because the RDF function already give me the integral on angular coordinates.

Thanks for the attention,

Mateus Bergami

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Spherically averaged function for spin density

At a radial distance r, the spherically averaged real space function corresponds to the RDF of the function divided by (4*pi*r^2).

Best regards,

Tian