ONLINE COURSE! Computational Chemistry for Chemistry Educators



 The North Carolina Supercomputing Center (NCSC) 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:
 http://www.mcnc.org/HTML/ITD/NCSC/ccsyllabus.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 and MOPAC) resident on
 the North Carolina Supercomputing Center's Cray T90 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.
 Prerequisites:
 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 February 12, 1996,
 and will close on June 14, 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, use the form-clickable registration off the
 syllabus page OR complete the form below and email it to Robert
 R. Gotwals (gotwals;at;mcnc.org).  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 gotwals;at;mcnc.org
 Tentative Schedule:
 Session 1:  Overview of Computational Chemistry;  Overview of the Cray T90
 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
 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 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.(gotwals;at;mcnc.org)
 or by FAX (919) 248-1101.
 We are unable to process credit card payments.  Send tuition check or PO
 (payable to MCNC) to the address below.  Please do NOT make checks payable
 to Rober Gotwals or Faye Ellis:
                         Robert R. Gotwals, Jr.
                         Course Instructor
                                 -OR-
                         Faye McLean Ellis
                         Course Registrar
                         North Carolina Supercomputing Center
                         3021 Cornwallis Road
                         Research Triangle Park, NC 27709