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Computational Methods encompasses a range of theoretical and practical approaches used to model, simulate, and analyze chemical systems and processes. In the context of Computational Chemistry, these methods are specifically applied to probe the behavior of atoms and molecules, their interactions, and the influence of various factors such as temperature, pressure, and electromagnetic fields. The methods can be broadly classified into quantum mechanical and classical approaches, with the former providing a more detailed description of electronic structure and the latter being useful for studying larger systems or processes involving complex molecular motions. Examples of computational methods include density functional theory (DFT), molecular dynamics (MD) simulations, Monte Carlo methods, and machine learning algorithms tailored for chemical applications. These techniques not only deepen our understanding of chemistry but also have practical implications in materials science, drug design, and environmental studies.