AB-INITIO HARTREE-FOCK MOLECULAR-DYNAMICS WITH PARALLEL-PROCESSING - APPLICATION TO SMALL NEUTRAL AND CHARGED LI-N CLUSTERS

An ab initio molecular dynamics scheme based on a parallelized Hartree -Fock procedure is described. Analytical gradients of the Born-Oppenhe imer ground state energy are used to compute the forces acting on atom s at each nuclear configuration along trajectories generated by solvin g classical equations of motion. Parallel processing of the two-electr on integrals and gradients and optimization of the sequential parts of the self-consistent-field procedure allow for generation of trajector ies that, for small systems, are long enough to provide for a meaningf ul dynamical analysis. The degree of detail and completeness of this a nalysis approaches that previously feasible only with semiempirical po tentials, This is illustrated by and Li application of the scheme to L i-6, Li-8, Li-9(+) and Li-10 clusters.