Computational Chemistry: Concepts, Theories and Applications

Computational Chemistry involves application of numerical methods for solving the problems related to chemical systems. Mastering in computational chemistry involves not only hands on practice of Computational software, but also requires understanding the underlying theory, computational methods and approaches to solve chemical problems. In this course, students will learn the theoretical framework of computational chemistry methods necessary for understanding of methods.

Practical understanding of the strengths, weaknesses, and ranges of applicability of different methods is also presented in this course. This knowledge will allow for the critical evaluation of the validity and accuracy of results and of the conclusions derived from the computational chemistry modelling of chemical problems. Finally, description of a few properties is also given which will give students an idea like how the properties are calculated through computational tools.

The following topics will be discussed in this course:· Potential Energy Surface· Minima and Saddle Points· Thermodynamics and Normal Mode Analysis· Schrodinger Wave Equation· Molecular Hamiltonian and Born-Oppenheimer Approximation· Hartree-Fock Method· Post Hartree-Fock Methods· Static and Dynamic Correlation· Density Functional Theory· Basis Functions and Basis Sets· Excited States· Restricted and Open Shell Systems· Cost and Accuracy· Strategies to Reduce Cost of Computational methods· Molecular Mechanics· Semi-Empirical Methods· Properties Calculations.