Theoretical chemistry is a specialized branch of chemical studies that specifically aims to study and develop novel theoretical generalizations pertaining to basic and contemporary concepts of chemistry. Due to the obvious and most important role of theoretical chemistry in comprehending and implicating the concepts of modern chemistry it has gained a lot of importance in the recent past. Some of the most basically studied concepts under the domain of theoretical chemistry include chemical bonding, valency, molecular orbitals, orbital interactions,etс. The concepts and revelations of theoretical chemistry are further studied and implied with the help of computer simulation models. This rather contemporary notion of application of computers in the study of concepts of chemistry is referred to ascomputational chemistry. The most important need and advantage of computational chemistry is the fact that it enables exploration of hitherto unexplored aspects of chemical sciences and solve chemical problems that were once thought manually impractical. It helps in acquiring advanced knowledge of chemical concepts which helps in development of novel tools and techniques for industrial applications.