Simulation of the (H2O)8 cluster with the SCC-DFTB electronic structure method

► I have applied the SCC-DFTB+D electronic structure method to the (H2O)8 cluster. ► Low-lying minima of (H2O)8 were determined using the basin hopping Monte Carlo method. ► PTMC simulations have been used to characterize the finite temperature behavior of the (H2O)8 cluster. ► The modified SCC-DFTB+D methods improved the thermodynamic properties over the original one.