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?
Secondly, does anyone have a good relativistic
PBE or relativistic CA pseudopotential input for
Silicon and Nitrogen?
Thank you
J. Appleton
