In this section you will calculate the wavefunction and the energy level diagrams for the linear and cyclic H10 clusters.
Exercise 1: Start DLVisualize, run a CRYSTAL calculation for the linear case: H10_linear.inp
Exercise 2: Run a CRYSTAL properties calculation
of the energy level diagram
for the H10 linear cluster,
as explained in Exercise 2
for H4.
Exercise 3: Run a CRYSTAL properties calculation
of the density of states
for the H10 linear cluster,
as explained in Exercise 3
for H4.
Exercise 4: Run a CRYSTAL properties calculation
of the energy level diagram + the density of states
for the H10 linear cluster,
as explained in Exercise 4
for H4.
Exercise 5: Start DLVisualize, run a CRYSTAL calculation for the cyclic case: H10_cyclic.inp
Exercise 10: Run a CRYSTAL properties calculation
of the energy level diagram
for the H10 cyclic cluster,
as explained in Exercise 2
for H4.
Exercise 7: Run a CRYSTAL properties calculation
of the density of states
for the H10 cyclic cluster,
as explained in Exercise 3
for H4.
Exercise 8: Run a CRYSTAL properties calculation
of the energy level diagram + the density of states
for the H10 cyclic cluster,
as explained in Exercise 4
for H4.
Plot the eigenvalues as a function of the number of atoms in the cluster (start from the hydrogen atom to the 10-atoms cluster), for both the linear and the cyclic ones.
Questions: