Several computational techniques are employed in ab initio calculations for catalysis, including:
Density Functional Theory (DFT): The most widely used method, providing a good balance between accuracy and computational cost. Hartree-Fock (HF) Theory: Used for obtaining wavefunctions, though often less accurate for correlating electrons compared to DFT. Post-Hartree-Fock Methods: Techniques like Møller-Plesset perturbation theory (MP2) and Coupled Cluster (CC) methods, which offer higher accuracy but at greater computational expense.
