Computational Chemistry

Introduction , Scope of computational chemistry.

Molecular Mechanics / Force Field Methods, the Force Field Energy, Advantages and Limitations of Molecular Mechanics Methods.

Electronic Structure Methods: The Schödinger equation, molecular Hamiltonian, Born-Oppenheimer approximation, Self-consistent Field Theory, Koopmans’ Theorem, Hartee-Fock theory, Restricted and Unrestricted Hartree-Fock, The Variation Principle, SCF Techniques, Rootham-Hall equation, Semi-empirical methods: CNDO, MINDO, MNDO, AM1, MNDO-PM3, Limits and Advantages of Semi-empirical methods.

Excited Slater Determinants, Configuration Interaction (CI), Multi-configuration Self-consistent Field (MCSCF), complete Active Space Self-consistent Field (CASSCF), Many-body Perturbation Theory, Møller-Plesset Perturbation Theory, Coupled Cluster (CC) Methods, density Functional Theory, local Density Methods, Gradient Corrected Methods, Hybrid Methods.

Slater and Gaussian Type orbitals, polarization and diffuse functions, split-valence sets, Classification of Basis Sets, Even- and Well-tempered Basis Sets, Pople Style Basis Sets, Dunning-Huzinga Basis Sets, Correlation Consistent Basis Sets, Extrapolation Procedures, Effective Core Potential Basis Sets .

Introduction to potential energy surface(PES), local minimum, global minimum, and saddle point, convergence criteria, transition structures, frequency calculations, zero-point corrections, thermo chemistry, Intrinsic reaction coordinate (IRC) analysis, Calculation of activation and reaction enthalpies, Some illustrative examples: ethylene, 1,3-butadirne, 1-fluoropropane, vinyl alcohol,  isodesmic and isogyric reactions, Natural Orbital Analysis.

Relative stabilities of cyclopropane, oxirane, azirane and phosphirane; Aromaticity indices: Julg concept, Aromatic Stabilization Energies (ASE), Nucleus Independent Chemical Shift (NICS) values, Magnetic Susceptibility exaltation, ¹H NMR chemical shift values of cyclopropenium cation, cyclopentadienyl anion, cyclobutadiene (antiaromatic) and benzene, Electron affinity, Electrophilicity and nucleophilicity indices,  chemical potential.