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.

Text References

  1. J. Cramer, Essentials of Computational Chemistry: Theories and Models, John Wiley & Sons, 2002.
  2. Young, Computational Chemistry: A practical Guide for applying Techniques to Real World Problems, Wiley Interscience, 2001.
  3. R. Leach, Molecular Modelling: Principles and Applications, Pearson Education, 2001.
  4. J. B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods. Gaussian Inc., 1996.
  5. P. Allen and D. J. Tildesley, Computer Simulations of Liquids, Oxford, 1987