Corresponding author: Amina M. Abass Email Address: aminamohsen75@gmail.com https://doi.org/10.36037/IJREI.2021.5608 397 International Journal of Research in Engineering and Innovation Vol-5, Issue-6 (2021), 397-402 Overview on computational chemistry Faiz Hamid 1 , Amina M. Abass 2 1 Department of Chemistry, College of Science, Tikrit University, Tikrit, Iraq 2 Department of Chemistry, College of Science, Al-Nahrain University. Baghdad, Al-Jaderia, Iraq ____________________________________________________________________________________________________________________ _________________________________________________________________________________________________________ 1. Introduction Computational chemistry is the peak (until this point) of the view that science is best perceived as the indication of the conduct of particles and atoms, and that these are genuine elements as opposed to just helpful scholarly models. It is a point by point physical and numerical affirmation of a pattern that until now tracked down its boldest articulation in the essential formulations of organic chemistry, and it is the indisputable refutation of the till as of late in vogue guarantee that science is a sort of game played with "standards". In the field of computational chemistry, we take the view that we are reenacting the conduct of truly actual substances, but with the guide of scholarly models; and that as our models further develop they reflect all the more precisely the conduct of molecules and atoms in reality. Molecular mechanics (MM) lays on a perspective on particles as balls held together by springs, overlooking electrons. The likely energy of a particle can be composed as the amount of terms including bond, extending, no bonded communications, angles of dihedral and point of bowing. Giving these terms express numerical structures comprises conceiving a power field, and giving real numbers to the constants in it establishes defining the power field. Computations on huge biomolecules is a vital use of MM, and the drug business plans new medications with the guide of MM. Presently, utilizes MM in Organic synthesis, which empowers chemists to appraise which items are probably going to be supported in a response and to devise sensible way to an objective atom. In dynamics of molecular MM is regularly used to produce the powers following up on particles and subsequently to calculate out their movements [1]. 1.1 Tools of computational chemistry There is a selection of methods in studying computational Chemistry. The primary tools accessible have a place with five wide classes:  Molecular mechanics depends on a model of a particle as Abstract Computational chemistry is one field of study which has developed to the step in which it tends to be utilized beneficially in collaboration with conventional science, experimental. The consistently expanding force of present day PCs combined with the improvement of new hypothetical methodologies can be utilized for exact and exact forecast of atomic properties. One of the most beneficial utilizations of computational chemistry is the forecast of characters difficult or hard to gauge experimentally. Now and again, computational chemistry can be utilized due to characters with precision that of the suitable experiments accessible. Consequently, these days, the PC can be checked out as another logical instrument, which can be utilized like a spectrometer, for example, to look for answers for complex chemical issues. This paper studied some principles of computational chemistry. ©2021 ijrei.com. All rights reserved Article Information Received: 24 September 2021 Revised: 2 November 2021 Accepted: 13 November 2021 Available online: 25 November 2021 _____________________________ Keywords: Computational chemistry Traditional chemistry; Molecular mechanics; Quantum Mechanics International Journal of Research in Engineering and Innovation (IJREI) journal home page: http://www.ijrei.com ISSN (Online): 2456-6934 REVIEW ARTICLE