Hello. Welcome to webXRS.

This is a work in progress to calculate various quantities for 2p-3d x-ray edges.

It is configured to account for 5 d-orbitals, along with 2p core orbitals, including valence electron and valence-core electron interactions, 3d crystal field energies, and core spin-orbit coupling.

It is set for a fixed Sz basis, where both the core hole and the 3d spins have the same spin quantization axes.

Details about this web application can be found here.

The process is:

(1) Click set parameters.

(2) Click calculate.

(3) Click show output to show full output contents.

(4) Click plot XAS to plot XAS result.

(5) Click plot RIXS to plot RIXS result. This is a bit slow to render so please be patient.

(6) Click RIXS/XAS info to see RIXS/XAS eigenstate information.

(7) Click XAS datafile to download XAS datafile.

(8) Click RIXS datafile to download RIXS datafile.

This can be repeated as many times as you wish.

Things to be added:

Frequency range.


Charge transfer ligands.

1s-2p ligand edges.

1s-4p transition metal K-edges.

Multiple unit cells option.