Advanced exercises

Repeat the steps in tutorial #2 now using symmetry operations. Try giving the symmetry options mentioned above and look at the EVALUES file for orbital degeneracies, GRPMAT for the symmetry operations.

More Exercises

• Repeat the above exercise for other dimers
  (Al2, N2, O2,Li2, Na2, F2, Cl2, Br2 etc.).
  


• Optimize diatomic molecules with two different type of atoms such as CO, HF, NaCl, NaF, HCl.
  


• Optimize Ni2, Cr2, Fe2 and find optimized bond lengths. Note spin ordering is important here. (Advanced exersize).