Computational Quantum Chemistry (18 Hrs)
4.1 Introduction and scope of computational chemistry,potential energy surface,conformational search,global minimum, local minima, saddle points.
4.2 Ab initio methods: A review of Hartee-Fock method,selfconsistentfield (SCF) procedure. Roothan concept basis functions.Basis sets and its classification:Slater type and Gaussian type basis sets, minimal basis set, Pople style basis sets .HartreeFock limit. Post Hartree-Fock methods - introduction to Møller Plesset perturbation theory, configuration interaction, coupled cluster and semi empirical methods.
4.3 Introduction to Density Functional Theory (DFT) methods: Hohenberg-Kohn theorems,Kohn-Sham orbitals,exchange correlation functional,local density approximation,generalized gradient approximation,hybrid functionals (only the basic principles and terms need to be introduced).
4.4 Comparison of ab initio, semi empirical and DFT methods.
4.5 Molecular geometry input:Cartesian coordinates and internal coordinates, Z matrix, Z-matrix of single atom, diatomic molecule, non-linear triatomic molecule, linear triatomic molecule, polyatomic molecules like ammonia, methane and ethane. General format of GAMESS / Firefly input file , single point energy calculation, geometry optimization, constrained optimization and frequency calculation. Koopmans’ theorem.
4.6 Features of molecular mechanics force field-bond stretching, angle bending, torsional
terms, non-bonded interactions and electrostatic interactions. Commonly used force
fields- AMBER and CHARMM
1) To get an exposure to the emerging world of computational chemistry
2) To have a basic idea about computational chemistry calculations