The Berkeley XAS tool is suitable for the calculation of K-edge spectra of molecular systems.

Tool overview available at https://docs.google.com/present/edit?id=0AWZVKNsRXgTbZGdwMzZreGZfMTRjZDdqMzgyZw (outdated)

Berkeley XAS currently has support for the following atomic species: H, C, N, O

Experimental data taken from the Hitchcock Group’s Core Excitation Database: http://unicorn.mcmaster.ca/corex/cedb-title.html

Researchers should cite this work as follows:

• Benjamin Han; Andrew Taber; Keith Gilmore; David Prendergast (2012), "Berkeley XAS," https://nanohub.org/resources/xas. (DOI: 10.4231/D3XK84P8W).

  BibTex | EndNote

1. Electronic Structure Calculations
2. X-Ray Absorption Spectroscopy