Unit I Introduction to Computational ChemistryTools of Computational Chemistry Potential Energy Surfaces – Basis Sets – Classification of Basis sets Contracted Basis Sets Different types Plane wave basis functions Effective Core Potential (ECP) Basis set superposition Error (BSSE) Importance of symmetry – Predicting Molecular Geometry Level of theoryUnit II Ab-Initio MethodsHartree-Fock Approximation – Electron correlation Mller-Plesset Perturbation Theory – Configuration Interaction (CI) Truncated and Direct CI Multiconfiguration SCF Complete Active Space SCF Multi Reference CI Many bodyperturbation theory Coupled Cluster MethodsUnit III Density Functional TheoryIntroduction Postulates – Kohn-Sham Theory Exchange and Correlation holes Exchange-Correlation Functionals Local Density Approximation (LDA), Gradient-corrected Methods Advantages and Disadvantages of DFT over MO TheoryUnit IV Molecular Mechanics and DynamicsFundamental assumptions Potential energy functional forms Force field energies Thermodynamics Docking Molecular Dynamics Simulations of Molecules Simulations of liquids hybrid QM/MM methodsUnit V Computations on MaterialsSchrodingers Equation Periodic Potentials – Bloch Functions Basis sets All-electron basis, Atomic-basis, Plane-wave basis Psuedopotentials Norm-conserving, ultrasoft, PAW – Exchange and Correlation – Density Functional Theory – Approximations LDA and GGA
