Computer Science & Engineering

Quantum Chemistry lab

This lab deals with quantum chemical calcuations, which is one of the major aspects of computational chemistry. Quantum Mechanics is the feild of physics that deals with systems showing both particle and wave like behaviour and Quantum Chemistry is the application of this Quantum Mechanical machinery to the systems in which chemical information is explicitly used (for example, positions of atoms in the molecule, or the number of electrons etc.,), to predict chemical behaviour/properties of the system.