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From: (Bob Gotwals)
Subject: CCL:Computational Chemistry Web Course
Status: RO

The North Carolina Supercomputing Center (NCSC), a part of the non-profit
advanced technologies group known as MCNC, located in Research Triangle
Park,NC, is pleased to offer an on-line course entitled  "Computational
Chemistry for Chemistry Educators". This course is intended for secondary,
community college and undergraduate educators of chemistry, as well as
graduate students who are interested in chemistry education.  The course
syllabus and registration information can be viewed by setting your World Wide
Web browser to this URL:

Description of the workshop:

The goal of this course is to introduce chemistry educators to
computational techniques in quantum chemistry.  The course is intended as
an enrichment activity, designed to help educators understand the use of
high-performance computing tools and their role in chemical research.
Educators are not expected to integrate these technologies into their
teaching activities, but the course will offer discussions on how this
might be accomplished for those educators interested in doing so.

Using commercial third-party software (Gaussian94 and MOPAC) resident on
the North Carolina Supercomputing Center's Cray Y-MP supercomputer,
educators will investigate, using computational tools,techniques, and
technologies,  a number of chemical properties, such as single-point
energies, geometry optimizations, frequency calculations, potential energy
surfaces, and thermochemical properties.

Participants will also have the opportunity to complete a number of case
studies for potential use in the classroom.


Participants must have access to the Internet via the World Wide Web (WWW),
preferably using Netscape 1.1.  Text-based access (i.e., via lynx) is
inadequate.  Access assumes electronic mail capabilities.  Participants who
have Internet connections through America Online or other non-Internet
service are advised to ensure good Web connectivity prior to registering.

Educators should also have a basic background in quantum chemistry and
atomic structure.  Completion of a basic course in physical chemistry at
the undergraduate level is the appropriate level.  A solid mathematics
background, particularly in calculus, is helpful but not mandatory.
Participants should also have basic computer literacy skills:  use of a
word processor, basic understanding of the concepts of an operating system,
keyboarding skills, etc.  A UNIX background is helpful but not required. No
programming skills are required.  Prospective participants who wish to
discuss their qualifications PRIOR to registering are encouraged to do so
with the instructor.

Workshop Logistics:

The course is designed as a self-paced "seminar" series, consisting of 15
sessions.  Each week, a new topic and assignment will be posted to the
World Wide Web.  Students need to complete the reading and assignment, ask
questions via electronic mail, and submit their work via email to the
course instructor.  Students will be able to interact via an email
discussion list (listserv).  All reading materials and resources are
available electronically, although the use of a basic physical chemistry
textbook (Atkins is recommended) is strongly advised.

Access to the lessons and the supercomputer will begin on October 3, 1995,
and will close on February 16, 1996.  The course instructor will be
available for electronic support during that period.

The fee for this activity is $150.  Tuition includes access to all Web
materials, addition to the class discussion group maililing list, and
computing time on the supercomputer.   As there is limited enrollment,
participants are asked to give considerable consideration to their
commitment PRIOR to registering for this activity.  The course will require
time (roughly four to five hours per week), effort, and intellectual
energy.  At this point, no grades or continuing education credit is
available; however, certificates of completion with an accompanying
descriptive letter are provided to all course "graduates".

To register for this course, complete the form below and email it to Robert
R. Gotwals (  There is limited enrollment in this course.
Registration is on a first-come, first-serve basis.

Please feel free to send questions about this course to

Tentative Schedule:

Session 1:  Overview of Computational Chemistry;  Overview of the Cray Y-MP
and the UNIX operating system

Session 2:  Logging On;  Using Gaussian94 on the Cray supercomputer;
creating and submitting G94 input files

Session 3:  Basis sets and approximations;  Input file options;
Calculating Single Point Energies

Session 4:  Single Point Energies. Analyzing output files

Session 5:  Case Study:  Energies of Isomers

Session 6:  Geometry Optimizations I

Session 7:  Geometry Optimizations II

Session 8:  Preparing Geometry Inputs

Session 9:  Frequency Calculations I

Session 10:  Frequency Calculations II

Session 11:  Potential Energy Scans

Session 12:  Case Study/Teaching Module:  Problem Development and Investigation

Session 13:  Case Study/Teaching Module:  Lab Writeup and Instructor Guide

Session 14:  Overview of other tools for computational chemistry; Classroom

Session 15:  "Final Exam";  Course Wrap-up / Evaluation

                    "Computational Chemistry for Chemistry Educators"
                                Registration Form

Last Name:                         First Name:



Curriculum Area:

Primary Courses Taught (intro, AP Chem., etc.)

School:                                           District( if appropriate):

School Address:


E-mail Address:

Degree(s):       BS [ ]       MS [ ]       Doctorate [ ]       Other [ ]

Subject area(s) of degree(s):

Years of Teaching Experience:   1-5 [ ]   6-10 [ ]   11-15 [ ]   >16 [ ]

Years of Technology Experience: 1-5 [ ]   6-10 [ ]   11-15 [ ]

Do you own your own computer system?       Yes [ ]      No [ ]

If yes, indicate the hardware platform:

Describe the hardware you will use to access the Web lessons:

Describe your Web connection (Dialup SLIP or PPP, America Online, etc.)

Describe your chemistry, mathematics, and computing background (coursework,
workshops, experiences, etc.)

Return this registration form to Robert R. Gotwals, Jr.(
or by FAX (919) 248-1101.

We are unable to process credit card payments.  Send tuition check or PO
(payable to MCNC) to:

                        Robert R. Gotwals, Jr.
                        Course Instructor


                        Faye McLean Ellis
                        Course Registrar
                        North Carolina Supercomputing Center
                        3021 Cornwallis Road
                        Research Triangle Park, NC 27709

Modified: Fri Sep 8 16:00:00 1995 GMT
Page accessed 11005 times since Sat Apr 17 21:26:26 1999 GMT