Introductory Computational Chemistry
- Textbook: CHEM 340 course notes and exercises manual.
The course introduces the students to molecular modeling tools by working through a series of exercises using commercially available molecular modelling software packages (Gaussian and GaussView from Gaussian Inc.). The course incorporates a weekly lecture/tutorial where the underlying theory and program instructions will be discussed as well as weekly hands-on computational session. Examples are drawn from many areas of chemistry, illustrating the kinds of information obtainable from molecular mechanics and molecular orbital computational techniques. The modelling concepts that will be acquired through the course include the following:
- Overviews of the basic use and application of Gaussian and GaussView.
- Examination of theoretical methods, models, and basis sets.
- Single point energy calculations versus geometry optimization.
- Frequencies, Thermodynamics, and Spectroscopy.
- Transition states.
- Examination of reactivity and potential energy surfaces.
Please remember that the Undergraduate Calendar is always the official source for all course descriptions.