By Grotendorst J. (ed.)
Having in brain the needs and specifications of the researchers within the NIC group and within the German chemical the main promising methodologies and quantum chemistry codes have been selected on the way to push ahead the advance. the chosen software programs TURBOMOLE, Quickstep, and MOLPRO disguise complementary types and points of the full diversity of quantum chemical tools. in the undertaking excessive functionality Computing in Chemistry (HPC-Chem) the performance of those codes used to be prolonged, a number of vital tools with linear scaling habit with appreciate to the molecular dimension have been constructed and applied, and final yet no longer least the parallel scalability on glossy supercomputers and cluster platforms was once considerably stronger. furthermore, for the therapy of solute-solvent interactions in quantum mechanical calculations the continuum version COSMO has been built-in into the aforementioned courses. this is often of significant relevance for the diversity of use due to the fact that such a lot sensible difficulties are facing liquid section chemistry.