What Are the Challenges in Using Wavefunctions for Catalysis?
Despite their utility, there are several challenges associated with using wavefunctions in catalysis. Accurately solving the Schrödinger equation for large and complex systems can be computationally demanding. Additionally, the interpretation of wavefunctions requires a deep understanding of quantum mechanics and chemistry. Overcoming these challenges involves the development of more efficient computational methods and the continuous education of researchers in quantum chemistry.
