The H100 cluster

In this section you will calculate the wavefunction and the energy level diagrams for the linear and cyclic H100 clusters.

Exercise 1: Start DLVisualize, run a CRYSTAL calculation for the linear case: H100_linear.inp

Exercise 2: 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 3: Start DLVisualize, run a CRYSTAL calculation for the cyclic case: H100_cyclic.inp

Exercise 4: 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.

Questions:
  1. How many energy levels are there?
  2. How will the energy level diagram change for an infinite number of atoms?
  3. How will the density of state change for an infitite number of atoms?

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