Gaussian grid: a computational chemistry experiment over a web service-oriented grid

This paper describes the implementation of a quantum chemistry code on a service-oriented grid where the computational workflow is spawned over multiple, geographically distributed, sites. The application porting over the grid and its extension as a web service over local and wide area networks is fully outlined. A description of the procedures developed for this experiment is given in full detail and the applicability of the methodology to similar codes in this scientific area is assessed. The new developed, grid-aware, application has been tested by performing a comprehensive set of benchmarks including quantum mechanical calculations on the water molecule. The obtained results of the benchmarks are reported and a full comparison with respect to the parallel execution of the same tests using the standard code is discussed in detail.