Description
CHEM 245. INTRODUCTION TO MOLECULAR MODELING. An introduction to the application of molecular modeling to the structure, reactivity and spectra of molecules. The focus will be on what can be accomplished using presently available computational chemistry programs and how to use the programs to accomplish these tasks. The theoretical background of the techniques and algorithms is treated from a user?s perspective, emphasizing practical impacts of various choices the user can make in choosing methodology. Students apply the techniques covered in class to small chemical systems and compare results of various approximations. Two lectures per week. Prerequisites: Chemistry 241 and Mathematics 161. Spring semester only, two hours.