Subject: Computational Chemistry Course online

From: [email-masked] (Bob Gotwals)
Date: Thu, 27 Apr 1995 08:43:20 -0400

The North Carolina Supercomputing Center (NCSC), with funding support from
Glaxo/Wellcome 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.  The course interface (minus the sessions!) can be
viewed by setting your World Wide Web browser to this URL:

http://tfnet.ils.unc.edu/~gotwals/cc.html

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) resident on the North
Carolina Supercomputing Center's Cray T3D supercomputer (and a cluster of
workstations), educators will investigate, using computational tools,
techniques, and technologies,  a number of chemical properties, such as
single-point energies, geometry optimizations, and frequency calculations.
Participants will also have the opportunity to complete a number of case
studies

Prerequisites:

Educators 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.

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.

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 May 30, 1995, and
will close on October 6, 1995.  The course instructor will be available for
electronic support during that period.

The fee for this activity is $50.  Tuition will be used to defray the costs
of 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.

To register for this course, complete the form below and email it to Robert
R. Gotwals ([email-masked]).  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 [email-masked]

Tentative Schedule:

Session 1:  Overview of Computational Chemistry

Session 2:  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

Session 7:  Geometry Optimizations

Session 8:  Potential Energy Scans

Session 9:  Frequency Calculations

Session 10:  Frequency Calculations

Session 11:  Case Study 1

Session 12:  Case Study 2

Session 13:  Case Study 3

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

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

******************************************************************
                    "Computational Chemistry for Chemistry Educators"
                                Registration Form

Last Name:                         First Name:

Position:

Phone:

Curriculum Area:

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

School:                                           District( if appropriate):

School Address:

FAX:

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

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

Send tuition check or PO to:

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