Grid enabled high level ab initio electronic structure calculations for the N 2+N 2 exchange reaction

Abstract

A Grid enabled implementation of the first two blocks of an ab initio simulator of molecular systems is described by considering as a benchmark case the N 2( 1∑ g+) + N 2( 1∑ g+) system. Following the related workflow and thanks to the use of the Grid, first a potential energy surface allowing the N atom reactive exchange has been generated by performing high level ab initio (MP2 and Coupled Cluster) calculations for a large number of geometries, then a global fit of the ab initio points has been performed. © 2012 Springer-Verlag.