This advanced workshop focused on the theoretical principles and practical implementation of hybrid multiscale methods using the ORCA software package. Participants were introduced to the fundamentals of QM/MM theory, including additive and subtractive schemes, embedding approaches, and the link-atom method. The sessions demonstrated how to set up and execute QM/MM, QM1/QM2, and QM1/QM2/MM calculations in ORCA. Through hands-on examples and guided exercises, attendees gained the necessary experience to model complex systems combining quantum and classical mechanics. The workshop also covered strategies for analyzing and interpreting output files and emphasized good practices in preparing and validating multiscale models.
