|
Fall 2002 |
Chemical Modeling Laboratory |
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.
|
Instructor |
Office |
Email |
Telephone |
|
Dr. Polik |
Peale 249 |
polik@hope.edu |
395-7639 |
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 |
50% |
|
1
Software Package Written Report |
75 pts |
21% |
|
1
Independent Project Written Report |
75 pts |
21% |
|
1
Independent Project Oral Presentation |
25 pts |
7% |
|
Total |
350 pts |
100% |