Vous avez écrit / You have written / Lei ha scritto / Você escreveu... John Appleton > Dear users, > I am trying to compute the binding energy of > CO molecule using GGA (PBE) and DZP. > I placed the molecule (and atoms) in a > large box (~20 Ang) to compute the total > energies. However, I am getting a binding > energy of approx 12.3 eV whereas experiment > predicts approx 9.4 eV. I would like to seek > the opinion of experienced users on how to > resolve this problem?
Are you performing BSSE corrections? They're extremely important when it comes to localized basis sets. I think I have posted (rather recently) the link to a review that gives a recipe on how to perform it, check it out. > > Secondly, does anyone have a good relativistic > PBE or relativistic CA pseudopotential input for > Silicon and Nitrogen? For N, I think that the pseudo on the siesta webpage is pretty much like you want. I might be wrong, though. Happy New Year, Marcos > > Thank you > > J. Appleton > > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
