Several factors influence the computational cost in catalysis research:
Methodology: The choice between ab initio methods, Density Functional Theory (DFT), or simpler empirical methods significantly impacts computational cost. System Size: Larger catalytic systems require more computational power and memory as the number of atoms increases. Level of Theory: Higher levels of theory, such as post-Hartree-Fock methods, offer greater accuracy but at a much higher computational expense. Basis Sets: The selection of basis sets in quantum mechanical calculations can also influence computational cost, with larger and more comprehensive sets increasing the load. Convergence Criteria: Tighter convergence criteria in iterative methods lead to higher precision but also increase computational time.
