CH 504 : Computational Chemistry
A brief outline of molecular mechanics, semi-empirical approximations, ab initio methods, basis sets and Z-matrix; Application of these computational methods for prediction of structural and electronic properties of molecules by using standard programs; FMOs in organic chemistry, crystal and ligand field calculations, computation of potential energy surfaces. Conformational analysis by molecular mechanics; Dynamical and structural studies of molecules using molecular dynamics simulations; Monte Carlo simulations of molecules.
- J. Cramer, Essentials of Computational Chemistry: Theories and Models, John Wiley & Sons, 2002.
- Young, Computational Chemistry: A practical Guide for applying Techniques to Real World Problems, Wiley Interscience, 2001.
- R. Leach, Molecular Modelling: Principles and Applications, Pearson Education, 2001.
- J. B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods. Gaussian Inc., 1996.
- P. Allen and D. J. Tildesley, Computer Simulations of Liquids, Oxford, 1987