What Are Some Common QM Methods Used in Catalysis?
Several QM methods are employed in the study of catalysis, including:
Density Functional Theory (DFT) - Widely used for its balance between accuracy and computational cost. Hartree-Fock (HF) Method - Useful for obtaining approximate solutions to the Schrödinger equation. Post-Hartree-Fock Methods - Include more sophisticated techniques like Møller-Plesset perturbation theory and Coupled Cluster Theory for higher accuracy.
