Using the ECCE computational program in undergraduate education

CHED 475

Matthew C. Asplund, Matt_Asplund@BYU.edu1, Eric T. Sevy, esevy@byu.edu1, and Gary D. Black, gary.black@pnl.gov2. (1) Department of Chemistry and Biochemistry, Brigham Young University, C100 BNSN, Provo, UT 84602, (2) Computational Sciences and Mathematics Division, Pacific Northwest National Laboratory, Box 999, Richland, WA 99352
The use of computational chemistry tools has become more common in undergraduate physical chemistry classes. We have begun using the Extensible Computational Chemistry Environment (ECCE) as a central part of our Physical Chemistry lab classes. This program allows for graphical creation, editing and visualization of computational chemistry jobs. Using this program with our campus supercomputer center, we have developed a series of laboratory experiments for students, including calculating the effect of solvation on the pKa of organic acids, and the measuring of scaling behavior of calculations as a function of basis set size and number of processors. Because we have a large percentage of our undergraduates involved in research projects, we use this as an opportunity to introduce students to a new tool that they can use in their own research projects.
 

Computational Chemistry Investigations for Undergraduates
1:30 PM-4:55 PM, Wednesday, 13 September 2006 San Francisco Marriott -- Salon A1, Oral

Division of Chemical Education

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006