> I'm in doubt with EFG, I have three different atoms in the calculations. > But I only get the EFG of an atom. Even when I use the option or EFG001 > EFG002 or EFG003. The result is 3irfe_vol__10.0.scf: EFG002: 3.86341 * 10 > ** 21 V / m ** 2
Your atom nrs. 1 and 3 are probably on high-symmetry sites, for which the EFG is necessarily zero. For such sites, the :EFGxxx label is not printed in case.scf. Stefaan