## The H100 cluster II

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 + 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_cyclicII.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. What are the differences between the current plots of the energy levels and the ones obtained in the previous section, H100?
2. Is there a change in the shape of the density of state, when comparing the current plots of the DOS, with the ones obtained in the previous section, H100?

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