What are the Limitations of Quantum Mechanical Calculations?
Despite their advantages, quantum mechanical calculations have some limitations:
Computational Cost: High-level methods can be computationally expensive, limiting their application to small or medium-sized systems. Accuracy: The accuracy of results depends on the choice of computational method and basis sets, which can sometimes lead to discrepancies with experimental data. Complexity: Real catalytic systems are often too complex to be fully captured by current computational models. Time Scale: Quantum mechanical calculations typically address electronic and atomic events on extremely short time scales, making it challenging to simulate long-term catalytic processes.
