CAT

• Offers interface to ADF and CP2K
• Build automatically the ligand-core geometry for a given ligand-quantum dot pair
• Optimize automatically the ligand
• Compute quantum chemistry properties for the ligand
• Allows to provide the configuration input as a YAML file
• Stores the results in a HDF5 file

For a more detailed description of the CAT compound builder read the documentation. The documentation is divided into three parts: The basics, further details about the input cores and ligands and finally a more detailed look into the customization of the various jobs.