HBM 526E - Advanced Molecular Modelling

Course Objectives

1. To introduce frequently used Molecular Modelling methods.
2. To teach the application areas of the molecular modeling methods.
3. To gain the skills required for the applications.
4. To give the basic information required to interpret the computational results.
5. To teach how to compare the computational results with experimetal data.

Course Description

Molecular Modelling. Force Fields and Minimization Methods. Many Electron Wave Formalism. Basis Sets, Geometry Optimization. Calculating Vibrational Frequencies. Transition States Modelling. Density Functional Theory (DFT). Conceptual DFT. DFT Applications In Complex Systems. Solvent Effect. Hybrid Methods. Charges Derived From Electrostatic Potentials. Natural Bond Orbital Analysis. Post HF Methods. Applications In Complex Systems.