Computational Chemistry Computational Chemistry is a branch of chemistry that uses computers to manipulate the mathematical equations into various

models to assist in solving chemical, biochemical and other problems. We get data of structural properties of molecules and the energetic and derivatives of energy for the optimized structure. The data obtained are complement information obtained by chemical experiments. For some model reaction it predict unobserved chemical phenomena. By this chemical methods we get optimized structure of different speciese on the Potential Energy Surface. We also get values of energies, electronic charge distributions, vibrational frequencies, dipoles and higher multipole moments, reactivity or other spectroscopic quantities. Determination of transition states and their characterization helps in predicting a plausible reaction mechanism. The most valuable parameter is computer time. It increases rapidly with the size of the system and the method used. A system can be a single molecule, a group of molecules or a solid. The methods are thus based on theories which range from highly accurate, but are suitable only for small systems, to very approximate, but suitable for very large systems. The accurate methods that are used are called ab-initio methods, as they are based entirely on theory from first principles i.e. system containing electrons and nuclei. The less accurate methods are called empirical or semi-empirical because some experimental results, often from atoms or related molecules, are used along with the theory.

The computational methods used are Schrdinger Equation /Quantum Chemistry Molecular Mechanics i.e., via Newtons law Force=ma also called Molecular Dynamics Qualitative structure activity relation( QSAR (used Medical Chemistry Density Functional Theory

Nature of Systems This depends on a typical computing setup - number of CPUs, memory, disk space . In Ab initio method we deal systems having 100 atoms DFT method may deal 1000 atoms In Semi-empirical method System having10,000 atoms can be dealt. In Molecular Mechanics and Molecular Dynamics deal systems containing 100,000 atoms