Fall 2002

Chemical Modeling Laboratory
Chemistry 347

Prof. W.F. Polik

Course Objectives: Computational chemistry is the most rapidly growing field in chemistry and now permeates all chemistry subdisciplines. Chemistry 347 is designed for you to learn the mathematical models behind various computational chemistry methods, as well as the practical aspects of carrying out calculations on chemical systems. Wherever possible, the link between computation and experiment will be stressed. To accomplish these goals, computer experiments and independent projects have been designed for this semester that will:

        illustrate the use of modern computational chemistry techniques as applied to organic, inorganic, and physical chemistry

        allow you to gain technical proficiency with the installation and use of state-of-the-art chemical modeling software

        allow you to choose an independent project in which you will apply the chemical modeling techniques you have learned during the semester

Office Hours: Dr. Polik maintains open office hours, and you should feel free to stop by and discuss the course content or any other concerns at any time.





Dr. Polik

Peale 249



You are also encouraged to post messages on ChemBoard (www.chem.hope.edu/chemboard).

Mechanics: The semester will be divided into three modeling experiences. During the first half of the semester you will learn to use computational chemistry for calculating molecular properties. The computational program that will be used is Gaussian, together with the WebMO interface. Each class period will consist of a brief introductory lecture or demonstration, followed by time to complete an assignment. It is expected that most of the assigned work can be completed within the scheduled laboratory time of the course, with assignments due at the start of the following lab period.

The next quarter of the semester will allow you to install and run chemical modeling software of your choosing on a unix computer. This experience will most closely match future computational experiences in which you will need to locate, install, and run a specific program that meets your particular theoretical requirements. Class periods will consist of open laboratory time in which the instructor will work one-on-one with students on their individual programs. A written report detailing software installation, program capabilities, and sample runs will be due at the end of this segment of the class.

In the final quarter of the semester, you will propose and carry out an independent project that builds on the topics discussed in the course. Independent projects relating to research being carried out at Hope College are highly encouraged! Class periods will consist of open laboratory time in which the instructor will work one-on-one with students on their individual projects. A written report describing your project will be turned in at the end of the semester, and an oral presentation will be made to the entire class on your work.

Text: The textbook Exploring Chemistry with Electronic Structure Methods by J.B. Foresman and AEleen Frisch will be used for studying computational chemistry. Online documentation will be used for the chemical modeling software, and the chemical literature will be used for your independent project.

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. Violations will be dealt with according to Hope College's Code for Academic Integrity as stated in the Hope College Catalog.

Grading: Your performance in the course will be weighted as follows:

7 CompChem Homework Assignments (@ 25 pts)

175 pts


1 Software Package Written Report

75 pts


1 Independent Project Written Report

75 pts


1 Independent Project Oral Presentation

25 pts



350 pts