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.
1. Exploring Chemistry with Electronic Structure Methods- by James B. Foresman and A. Frisel, Gaussian, Inc. Pittsburge, PA
2. Ab Nitro Molecular Orbital Theory by W.J. Jlehre, L. Radom, P.V.R. Schllyer and J.A. Pople, John Willy & Sons
3 Computational Chemistry by A.C. Norrin, John Willy
4. Introduction to computational chemistry by frank Jensen, John willey & sons, 2001.