METODE PERHITUNGAN DALAM KIMIA KOMPUTASI

Computational chemistry applies theoretical and mathematical approaches to study molecular structures, energies, and chemical properties. This paper reviews the main computational methods used in chemistry, including molecular mechanics, semi-empirical methods, ab initio methods, and Density Functional Theory (DFT). Molecular mechanics is described as a classical approach that utilizes force fields to calculate molecular energies efficiently, making it suitable for large systems. Semi-empirical methods combine quantum mechanical principles with empirical parameters to reduce computational cost while maintaining acceptable accuracy. Ab initio methods, particularly the Hartree–Fock approach, are based entirely on quantum mechanical theory and provide high accuracy but require substantial computational resources. DFT is presented as a widely used method that offers a balance between accuracy and efficiency through electron density–based calculations and exchange–correlation functionals such as LDA, GGA, and B3LYP. The advantages and limitations of each method are discussed to assist in selecting appropriate computational approaches for various chemical systems.