Calculation Methods in Computational Chemistry

Computational chemistry is a branch of chemistry that utilizes theoretical approaches and computational methods to study the structure, properties, and behavior of molecular systems. The rapid development of software and computing power has made computational chemistry an important tool in understanding chemical phenomena that are difficult to observe experimentally. In general, computational methods in computational chemistry can be classified into molecular mechanics (MM) and quantum mechanics methods, which include semi-empirical, ab initio, and density functional theory (DFT). Each method has a different theoretical basis, level of accuracy, and computational cost. Molecular mechanics offers high efficiency for large systems but does not provide electronic information, while quantum mechanics methods are able to describe electronic properties with a higher degree of accuracy, although they require larger computational resources. DFT has emerged as a widely used compromise method due to its balance between accuracy and efficiency. This paper aims to discuss the basic principles, theoretical approaches, and advantages and limitations of various computational methods in computational chemistry, as well as their relevance in the fields of chemistry and pharmacy.