Being a program written primarily in Python that strictly adheres to modern object-oriented software engineering and parallel programming practices, VeloxChem is shown to be suitable for the development of (semi)automatized workflows that extend its scope from first-principles quantum chemical purism to hybrid quantum–classical interoperability and some degree of semiempiricism. Methods are presented for building complex systems such as metal–organic frameworks, constructing molecular mechanics and interpolation mechanics force fields, conformer searches, system solvation, determining free energies of solvation, and determining free energy profiles of reaction pathways using the empirical valence bond method. The implementations are made intuitive with opportunities for interactive plotting and 3D molecular structure illustrations through the use of Jupyter notebooks.

This workshop introduces participants to quantum chemistry simulations using VeloxChem on the LUMI supercomputer, with a focus on utilizing the GPU resources on LUMI-G for high-performance electronic ...