User-friendly metaworkflows in quantum chemistry

The Science Gateway MoSGrid (Molecular Simulation Grid) allows to build up quantum chemical metaworkflows. End users mostly request complex workflows which are dissected into smaller workflows: Those can be combined freely to larger metaworkflows. Herein, we describe important general quantum chemical workflows which serve as toolbox for the real use case of a spectroscopic analysis as example for an end user desired metaworkflow. All workflow features are implemented via WS-PGRADE and submitted to UNICORE. The workflows are stored in the MoSGrid repository and ported to the SHIWA repository.