Solution LAB2 guanine 2

• Back to the previous page: Electronic properties of isolated molecules#Exercise2

Step 1

To calculate HOMO and LUMO level perform an scf and next an nscf calculation adding empty states (e.g. nbnd = 36) Then you can inspect the eigenvalues or:

> grep "highest occupied, lowest unoccupied level"

Step 2

Repeat the same calculation of step 1 by changing the volume of your supercell (e.g celldm(1)=20,25,30). You can also use a script to automatise the runs.

Then collect the results of the energy level as a function of the volume.