First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

Dimitrios Maganas, Michael Roemelt, Michael Hävecker, Annette Trunschke, Axel Knop-Gericke, Robert Schlögl, Frank Neese
  • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry
  • DOI: 10.1039/c3cp50709b