Multiwfn forum

tavar

Member

Registered: 2020-03-13

Posts: 1

Issues Plotting Radial Distributions

I am attempting to plot the orbital distributions for a uranium atom between 0-15 Angstrom for parameterisation purposes using a large core ECP.
When I plot the 6s orbital, I get a reasonable distribution however, all attempts to plot higher orbitals (namely p and f) result in a 0 (zero) value for the radial distribution.

Does anyone have any advise as to how to address this?

Regards
Tavar

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Issues Plotting Radial Distributions

Dear Tavar,

Multiwfn is able to plot RDF of density (norm of orbital wavefunction) for any kind of orbital via subfunction 5 of main function 200. However, if you plot RDF for orbital wavefunction of p, d, f... type, then is expected that the result should be zero, because in the angular integral, the positive and negative parts exactly cancel with each other.

If you want to plot RDF of density of an orbital, the correct way is: Enter subfunction 26 of main function 6, set occupation number of all orbitals to zero first, and then set occupation number of the orbital of interest to 1.0. Then go to the RDF module, select electron density as the function to be studied, you should be able to get expected result.

Best regards,

Tian