TUGAS_Metode perhitungan dalam Kimia Komputasi

Computational chemistry is a branch of chemistry that utilizes principles of mathematics, physics, and informatics to understand the structure, properties, and reactivity of molecules through computer simulations. There are three main approaches commonly used, namely molecular mechanics (MM), semiempirical methods, and quantum mechanics (QM). Molecular mechanics is based on the laws of classical mechanics, where the total energy of a molecule is calculated from interatomic interactions using force fields. This method is computationally efficient and well suited for large systems such as proteins, DNA, or polymeric materials, although it cannot accurately capture electronic details. Semiempirical methods represent a hybrid approach that employs quantum mechanical equations simplified by empirical parameters derived from experimental data. This approach provides a balance between efficiency and accuracy, and is therefore often applied to medium-sized systems. Meanwhile, quantum mechanics (QM) calculates molecular properties by directly solving the Schrödinger equation, using ab initio methods such as Hartree Fock and Density Functional Theory (DFT) (Nurmalitasari 2012). This approach is more accurate but requires substantial computational resources, so it is typically applied only to small systems or to important regions of larger systems in combination with QM/MM methods. Thus, these three approaches complement each other, and their selection strongly depends on system size, the level of accuracy required, and computational limitations