A structure for the thymine molecule was obtained from a database and
a series of static calculations were performed with varying cut off
energies from 100eV to 600eV. The convergence of the total energy was
noted for each of these runs which were performed using an LDA energy
functional in a 
cubic supercell.
A relaxation was performed using an LDA functional in order to find the
calculated equilibrium positions of the ions. This structure was then
relaxed further using a GGA functional in order to note the difference
in the final structure between these two methods. Each of these
structures were then compared with the structure of thymine in the
thymine monohydrate crystal by comparison of bond lengths. These
calculations were performed with a 650 eV cut off energy in a 
supercell.