© 1998 Rainer Glaser. All rights reserved.

The University of Missouri at Columbia
Chemistry 433 - Computational Chemistry - Winter Semester 1998

Instructor Professor Rainer Glaser
Office 321 Chemistry Building
Telephone (573) 882-0331
E-Mail chemrg@showme.missouri.edu
Chemistry 433 Course Site http://www.missouri.edu/~chemrg/RG_T_WS98.html
Lecture MWF 8:00 - 8:50, Chem 221
First Lecture Monday, January 12
Office Hours MW 4-4:50 and by appointment
Disc./Review The Reviews will be announced.
Course Content See Literature List

Course Materials I. Books and Model Sets.

Some of the content of this course is taken directly from the primary and secondary literature. You will be given reading lists for the various chapters containing the references to the literature discussed in this course. You will also be given a list of pertinent books on the various areas of computational chemistry. Many of these books are recent and up-to-date. Consult them for details, references, and later on in your own research. Three texts you might find useful to purchase for the course and for future reference are:

(1) Molecular Modelling. Principles and Applications., A. R. Leach; Longman, Singapore, 1996. ISBN 0-582-23933-8. Cost US$ 51.92 (There has been a problem with the book order [AP3230511] and the problem has been resolved. The books will arrive late January.)

(2) Ab Initio Molecular Orbital Theory., W. J. Hehre, L. Radom, P. R. Schleyer, J. Pople John Wiley & Sons, New York, New York, 1986. ISBN 0-471-81241-2. Cost US$ 145.00. (The books will be in the store in late January as well. Talk to me if the cost is a problem.)

(3) Exploring Chemistry with Electronic Structure Methods., James B. Foresman, AEleen Frisch, 2nd ed.; Gaussian Inc.; Pittsburgh, PA, 1996. For ordering information, contact Gaussian via info@gaussian.com.

Course Materials II. Software Options.

An attempt is made at integrating computer software into Chemistry 433. Inside and outside of the classroom, we will make use of the world wide web as a tool for instruction. See "Software & Webware" on the Chemistry 433 Course Web Site.


It is assumed that you are familiar with the concepts and principles covered in Chemistry 233, Physical Chemistry (Continuation of 231. Covers wave mechanics, bonding, molecular spectroscopy, and statistical mechanics.)


I. Lectures

It is very important that you come to class well prepared! Do read the background material before it is covered in class. If secondary or primary literature will be discussed, make sure you have read the article(s) before the lecture. The lecture will be much more beneficial to you if you do. One of the advantages of being well prepared is simply that you need to write much less during the lecture and, instead, you will be able to follow the lecture intellectually. After the lecture, read the material again and test yourself, possibly in small groups. If uncertainties remain, review the material again or come to office hours.

II. Exercises - General, Specific and Online

General Exercises: Throughout the semester, we will read current articles on computational chemistry and discuss the items. Much of this discussion will occur on a discussion list. Written discussion will improve your communications skill on the topic tremendeously. Please refer to the instructions concerning the organization of Paper of the Week exercise.

Specific Exercises: I will select from various sources or generate and distribute (in hardcopy or electronic form) problems relating to specific topics discussed in lecture. Assignments will be posted on the Chemistry 433 Course Web Site. You are not required to return the answers. On occasion, we might discuss these problems in review/discussion sections.

Online Exercises: There are quite a few useful computational chemistry related web sites out there. We will make attempts to harvest whatever knowledge can be gained from such sources. Assignments will be posted on the Chemistry 433 Course Web Site. Eventually, there will be a little collection of interesting sites added to the Chemistry 433 Course Web Site. Feel free to inform me about sites you would like to have added.

III. (Group) Collaborative Term Projects and Peer Review

Depending on enrollment, the term projects will be pursued by individual students or by small groups. I greatly favor group projects and groups of three would be ideal. We will have to see.

Case studies are the best way to exercise the concepts discussed in the lecture. The identification of an application of modern computational methods in the current literature and the creation of a problem assignment are the subject of Project #1.

Perhaps the most difficult aspect of computational chemistry relates to the identification of the right tool for the job. The Project #2 is designed to address this issue.

Both (Collaborative) Term Projects will be evaluated via peer review. Aside from learning content, you will be learning how to judge / be judged via peer review. Your ability to prevail in peer review will, certainly no less than content knowledge, affect your success in future.

IV. Reviews - Discussion List

If necessary and desired, discussion/review sessions will be scheduled in the evening in order to fit in with your schedules. These sessions are intended to serve three purposes: First, further discussion of the more difficult topics presented in class (not additional material), secondly, discussions of problems, and - most importantly - general Q&A and problem solving strategies. Dates will be announced in class as required. See also link reviews.

To encourage discussions amongst yourselves, you will be subscribed to an electronic discussion list. Details about the discussion lists will be given in lecture. See also links to showme accounts and discussion list.

Examinations and Grading

The Greek philosopher Socrates argued that the unexamined life is not worth living. Accordingly, there will be two 1-hour-examinations (100 points each), two quizzes (50 points each), two term projects (100 points each), and a comprehensive final (100 points) for a total of 600 points.

Quizzes are limited to inquiring facts dealt with in the lecture or in homework. Tests will assess your level of understanding of the material covered in the lecture. The tests will contain but are not limited to lecture material and homework material. In tests you are expected to abstract from the latter and apply it to different scenarios.

No grades will be assigned to individual tests, quizzes and projects. After each examination you will be given a graph representing the performance of the class that will enable you to assess your relative performance. Grades will then be assigned on the basis of the average and the distribution width of the normed course performance diagram (frequency of score versus scores) such as to realize a grade point average of about 1.6 or 1.7. You may take a look at the instructor's Chemistry 210 WS97 and Chemistry 416 FS97 sites to find previous implementations of this grading scheme. Note one difference, however, in that the point-grade relation will be settled after all tests, quizzes, projects and the final are completed. A normed total score distribution will be made available after all tests and quizzes and including scores for the term projects.

Deadlines for submissions of semester projects and for the submission of peer reviews are specified on the assignments and also can be found on the Chemistry 433 Schedule. Unless there exists a good reason, submissions received after the deadline will not be graded and automatically receive a score of zero points.

In concert with the policy of the Department of Chemistry, there will be no make up exams. If a test is missed for a legitimate reason (sickness and the like with some type of acceptable written proof), a score will be determined for this missed test that is based on your average overall performance. If you know in advance, that you will not be able to take an exam for a certain reason, talk to the instructor before the date of that test. If you do miss a test without a legitimate reason, you will receive a score of zero points for that test.

Time and date of the final examination are determined by Article V of the Academic Regulations which are designed to protect students from irregularities in the administration of final examinations. The following two excerpts from Article V are relevant to this graduate class. (1) No teacher will hold an examination during any time other than the regular meeting time of the class or the time as approved by the Registrar for both final and multi-section examinations. The only exception is that examinations in courses numbered 400 and above may be conducted at any time agreeable to both the teacher and the students. (2) No examination may be held during Stop Day.

Academic Honesty

Academic honesty is fundamental to activities and principles of a university. All members of the academic community must be confident that each person's work has been responsibly and honorably acquired, developed, and presented. Any effort to gain an advantage not given to all students is dishonest whether or not the effort is successful. The academic community regards academic dishonesty as an extremely serious matter, with serious consequences that range from probation to expulsion. When in doubt about plagiarism, paraphrasing, quoting, or collaboration, consult the course instructor. Proven academic dishonesty will be reported to the Provost for Academic Affairs and the studentŐs Dean.

Compliance with the Americans with Disabilities Act

If you have special needs as addressed by the Americans with Disabilities Act (ADA) and need accommodations (for example, extended testing time, note takers, large print materials), please inform your instructor privately as soon as possible. In most circumstances, students with disabilities seeking academic accommodations should also register with the Access Office, A048 Brady Commons, 882-4696. As necessary, the Access Office will review documentation about your disability and about the need for accommodations you are requesting. The Access office will then assist in planning for any necessary accommodations.

Excellence is a Habit