The MSXC system provides template input files for different types of calculations (optimization, TS search, single-point, frequencies, UV-vis, MECP, etc.), which work for specific versions of the AMS/ADF program. This ensures that for a given project always the same ADF version will be used, with the same solvent, and with correct input for that specific ADF version. It will automatically check which atoms are present, and with the provided overall charge presents only those spin states that are possible for that system. Furthermore, it will automagically obtain coordinates from an AMS/ADF output, from which a new input is set up (i.e. setting up a frequencies run from an output file is done within 2 seconds). Moreover, the complexity of sending jobs to different queuing systems on different compute clusters is hidden within the provided submit script. Not only does it work as quality control, it also simplifies the workload for the users, since from a simple XYZ file it is easy to create input files, and submit these.
Software, the MSXC system and tools are shared with a CC-BY-NC license.

MSXC Input handling

Mainly for internal use within the Swart Lab

MSXC Python tools

Shared with CC-BY-NC license