Discrete variable representation implementation of the one-electron polarization model

A discrete variable representation (DVR) implementation of an one-electron polarization model (OPEM) for characterizing (H2O)n− clusters is described. For the (H2O)90− cluster, evaluation of the energy and gradient using a suitable DVR basis sets is about a 2 orders of magnitude faster than corresponding calculations using a Gaussian orbital basis set. The DVR version of the code has been parallelized using OpenMP to enable molecular dynamics (MD) simulations of large (H2O)n− clusters.