| Analytical gradients of the OEPM-GTO (one electron polarizable model - Gaussian-type orbital) and OEPM-DVR (discrete variable representation) methods have been implemented, and used in combination with the basin-hopping Monte Carlo, doubly-nudged elastic band and eigenvector-following methods to characterize small H2O -n clusters. The self-consistent-charge density-functional tight-binding (SCC-DFTB) electronic structure method has been used in conjunction with the basin hopping Monte Carlo method to optimize low-lying minima of (H2O)8, H+(H2O)21, and H+(H2O)22. In addition, parallel-tempering Monte Carlo simulations were used to characterize the finite temperature behavior of the (H2O)8 cluster. |
