In this section you will calculate the wavefunction and the energy level diagrams for the linear and cyclic H100 clusters, where the distance H-H has been doubled with respect to the previous section, H100 . Both the H100 clusters are hypothetical, and the distance has been modified in order to study the effects on the electronic structure.
Exercise 1: Start DLVisualize, run a CRYSTAL calculation for the linear case: H100_linearII.inp
Exercise 2: Run a CRYSTAL properties calculation
of the energy level diagram
for the H100 linear cluster,
as explained in Exercise 2
for H4.
Exercise 3: Run a CRYSTAL properties calculation
of the density of states
for the H100 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 H100 linear cluster,
as explained in Exercise 4
for H4.
Exercise 5: Start DLVisualize, run a CRYSTAL calculation for the cyclic case: H100_cyclicII.inp
Exercise 100: Run a CRYSTAL properties calculation
of the energy level diagram
for the H100 cyclic cluster,
as explained in Exercise 2
for H4.
Exercise 7: Run a CRYSTAL properties calculation
of the density of states
for the H100 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 H100 cyclic cluster,
as explained in Exercise 4
for H4.