The H4 cyclic cluster

In this section you will calculate the wavefunction of a H4 clusters.

Exercise 1: Start DLVisualize, run a CRYSTAL calculation for the cyclic case: H4_cyclic.inp

Exercise 2: Run a CRYSTAL properties calculation of the energy level diagram + the density of states
for the H4 cyclic cluster, as explained in Exercise 4 for H4.


Save the energies of the molecular orbitals in a file for Exercise 5 at the end of the section The H10 cluster

Index Next