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).

Note down the bond lengths, final energies, dipole moments in your notebook or logbook! Calculate atomization energy and compare your results with literature.