quantum mechanical methods

Which Quantum Mechanical Methods are Commonly Used?

Several quantum mechanical methods are employed in catalysis research, each with its own strengths and limitations:
Density Functional Theory (DFT): Widely used due to its balance between accuracy and computational cost. It is particularly useful for studying large systems.
Hartree-Fock (HF): Provides a good starting point but often lacks the accuracy needed for complex catalytic systems.
Post-Hartree-Fock Methods: Includes techniques like Møller-Plesset perturbation theory (MP2) and Coupled Cluster (CC) methods, which offer higher accuracy but at a greater computational cost.

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