Several types of quantum chemical models are commonly used in catalysis:
Density Functional Theory (DFT): Widely used due to its balance between accuracy and computational cost. DFT calculates the electronic structure of molecules and materials using electron density rather than wave functions. Hartree-Fock (HF) Theory: An earlier method that approximates the wave function of a many-electron system in a way that simplifies the complex interactions between electrons. Post-Hartree-Fock Methods: These include techniques like Møller-Plesset perturbation theory (MP2) and Coupled Cluster (CC) methods, which provide more accurate results by considering electron correlation effects. Semi-Empirical Methods: These methods, such as PM3 and AM1, use empirical data to simplify calculations, making them faster but less accurate than ab initio methods.
