Selecting the appropriate QM software depends on several factors: 1. The size and complexity of the system: Some software are better suited for large, periodic systems, while others excel in small molecule calculations. 2. The type of catalysis: Homogeneous and heterogeneous catalysis might require different computational approaches. 3. Desired properties: Whether you are interested in electronic structure, vibrational properties, or reaction kinetics. 4. Computational resources: Some packages are more efficient and scalable on high-performance computing clusters.
