DEPARTMENT OF CHEMISTRY & PHYSICS
GEORGIA COLLEGE & STATE UNIVERSITY
INSTRUCTOR:
OFFICE HOURS:
ROOM:
MATERIAL(S):
COURSE SITE:
DR. J. METZKER, SPECIAL TOPICS (CHEM4950)
COMPUTATIONAL CHEMISTRY WORKSHOP
Dr. Julia Metzker, Herty 340, 445-5208, julia.metzker@gcsu.edu
Posted on office door (Herty 340) and on website (http://chemistry.gcsu.edu/~metzker/)
Herty Science #1 304
1) A laboratory notebook (Avery 43-648 Computation Notebook available in bookstore)
2) Beall, Herbert. A short guide to writing about chemistry. 2nd ed. New York: Longman,
2001 – recommended
http://chemistry.gcsu.edu/~metzker
COURSE DESCRIPTION
Computational chemistry has become a standard part of the chemist’s toolbox. Density functional theory in particular
has proven invaluable for investigations of inorganic and bioinorganic systems. This course will provide you with the
skills necessary to complete and interpret computational studies using ADF. This course is strongly recommended
for students intending to take advanced inorganic chemistry.
COURSE OUTCOMES
Upon successful completion of this course the student should be able to
navigate unix/linux file systems using the command line
devise a z-matrix for organic and inorganic molecules
obtain and interpret results from a density functional calculation
identify and explain the different computational methods used in molecular modeling
define density functional theory
This course satisfies the program learning outcomes: I.1.a, I.1.b, I.1.c, I.2.a, I.2.d, II.1, II.2
GRADING POLICIES
An “A” grade represents consistent exceptional work and will not be
awarded for anything less.
A “D” grade represents barely adequate performance and will only be
awarded in instances where the student has made an honest effort to
complete all coursework. A student who consistently fails to complete
coursework or attend class will in most cases be awarded a failing
grade.
GRADING SCHEME
Written Report
In-Class Participation
Assignment(s)
50%
25%
25%
SCIENTIFIC PROJECT
This project will function as an introduction to computational research. As with any technique the first goal to
accomplish will be learning computational techniques. The student is expected to complete this semester with a
functional knowledge of computational software and hardware, ability to navigate a command line environment and
the ability to troubleshoot and repair computation machines. In addition to these pragmatic goals the student will
begin to investigate a chemical problem of their choice investigating an inorganic system. The final written paper will
reflect achievement in both of these areas.
ACADEMIC DISHONESTY
Academic Dishonesty will not be tolerated. Any violation or attempted violation will result in an F for the course and
will be reported to the Judicial Council under the GC&SU Honor Code. The complete Academic Dishonesty Policy
and Procedures can be found in the GC&SU Student Handbook.
REQUEST FOR MODIFICATIONS
Students requiring instructional modifications due to a documented disability should make an appointment to meet
with the instructor immediately to discuss required modifications.
FIRE DRILL PROCEDURES
In the event of a fire signal students will exit the building in a quick and orderly manner through the nearest hallway
exit. Learn the floor plan and exits of this building. Do not use elevators. Crawl on the floor if you encounter heavy
smoke. Assist disabled persons and others if possible without endangering your own life. Assemble for a head count
north of the building in the Montgomery Street parking lot.