What are the Challenges in Quantum Chemical Calculations?
Despite their power, quantum chemical calculations face several challenges: - Computational Cost: High-level methods, such as coupled-cluster theory, are computationally intensive and often impractical for large systems. - Accuracy: The accuracy of the results depends on the chosen method and the quality of the basis set. Approximations and assumptions can introduce errors. - Complexity of Systems: Real catalytic systems are often complex, involving multiple components and phases. Simplifying these systems for calculations can sometimes lead to inaccurate predictions.
