Che 525-- Theoretical Chemistry
Tu, Th. 11:20, Social and Behavioral Sciences North, Rm 110

Next semester, a new course in computational chemistry is being taught emphasizing practical ab initio electronic structure calculations. This course will seek to train students in the intelligent use of standard electronic structure programs such as Gaussian and Gamess. These calculations are in wide and increasing use across the entire range of chemistry, and are often a crucial part of the understanding of experimental results. In order to use these programs intelligently one needs to know the basic principles behind the theories used in their construction, and the limitations of their applicibility. These principles will be discussed, and hands-on use of the programs will be expedited. This course could be of interest to students in areas ranging from chemical physics to biology, and the level will be appropriate to anyone who has had CHE 521 (Quantum Chemistry) or the equivalent. The course is being taught by myself and Jose Rodriguez (an adjunct from BNL). We are both experimentallists who have extensively used calculations to understand laboratory results--Jose mostly with bulk systems, and myself with isolated molecules. The course will therefore be oriented toward the practical uses of the programs, and we encourage the participation of students who would like add these skills to their capabilities.