Computational Chemistry

The Schrodinger reaction, moleculer Hamiltonian, atomic unit, Born-Oppenheimer approximation Hartee-Fock theory, molecular orbitals, basis sets, the variation principle, Rootham-Hall equation, open shell methods,  electron correlation methods, configuration interaction, full CI, limited configuration interaction, Mφller-Plesset perturvation theory, density functional theory, hybrid functionals, integration grids and DFT calculations complete basis set extrapolation. 

An overview of computational chemistry, molecular mechanics, electronic structure method, semi-empirical, ab initio and density functional methods, principle of model chemistry, desirable features of a model chemistry, different theoretical levels and basis sets, open shell and closed shell models.

Introduction to potential energy surface (PES), local minimum, global minimum, and saddle point, locality minima, convergence criteria, locality transition structures, frequency calculations, zero-point corrections, thermochemistry, some illustrative examples: ethylene, 1,3-butadirne, 1-fluoropropane, vinyl alcohol.

Minimal basis sets, split vaence basis sets, polarized basis sets, diffuse functionshigh angular momenture basis sets, some illustrative examples of the selection of appropriate basis set for a particular calculation : HF bond length, M-C band length, in M(CO)₆ (M= G , MO, W)

Butane- isobutane, isomerzation energy, rotational barrier between staggered and eclipsed, forms of ethane, different conformers of butane ( anti, anticlinal and gauche), acetaldehyde-ethylene oxide isomerization energy, different molecular orbital(( HOMO, HOMO-1, LUMO) of ethylene and 1,3-butadiene.