Re: Spherically averaged function for spin density

dummy@example.com (sobereva) — Tue, 04 Feb 2020 17:39:56 +0000

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

Spherically averaged function for spin density

dummy@example.com (mbergami) — Tue, 04 Feb 2020 14:22:54 +0000

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

Multiwfn forum / Spherically averaged function for spin density

Re: Spherically averaged function for spin density

Spherically averaged function for spin density