Computational Chemistry Laboratory
Course Objectives: Chemistry 347A is designed around computer-based exercises that illustrate theory and applications of computational chemistry. The work stresses the application of quantum mechanical models to understand and make predictions about the physical properties of chemical systems. To accomplish these goals, experiments have been designed for this semester that will:
· illustrate the use of computational chemistry as applied to modern problems in organic, biochemical, physical and environmental chemistry
· allow you to gain technical proficiency with state-of-the-art computational chemistry software
· allow you to choose an independent project in which you will apply the techniques you have learned during the courser
Mechanics: The computational chemistry interface program that will be used is WebMO (www.webmo.net) together with the computational engine Gaussian (www.gaussian.com). Each class period will consist of a brief introductory lecture or demonstration, followed by time to complete an assignment. It is expected that the assigned work can be completed within the scheduled laboratory time of the course, with assignments being turned in at the end of the lab period.
Text: Online documentation is available for WebMO. The textbook Exploring Chemistry with Electronic Structure Methods by J.B. Foresman and AEleen Frisch will be used for studying the field of computational chemistry and the Gaussian program in particular.
Independent Project: In order to apply the methods learned during the course, you will be asked to propose and carry out an independent project that builds on one of the topics discussed in the course. Independent projects relating to undergraduate research are highly encouraged.
Honor Code: Academic integrity is assumed. You are encouraged to work with other students to understand the laboratory exercises, but be sure that the assignments that you turn in represent your own work.
Grading: Your performance in the course will be evaluated by the equally weighted quality of assignments turned every laboratory period. Any double assignments that span two weeks will be weighted twice.