Wednesday, October 17, 2007Volume 7, Issue 5
Upcoming Events
Materials Simulation Short Course
Introduction to the Gaussian 03 Quantum Chemistry Package
Presented by Materials Simulation Center
Tuesday, October 30, 2007
8:30 a.m. to 12:00 p.m.
216 Osmond Lab, Penn State, University Park, PA
Cost: Free (only 16 seats available)
Course Description:
Gaussian 03 is the latest in the Gaussian series of electronic structure programs. (http://gaussian.com/g_brochures/g03_intro.htm) Gaussian predicts the energies, molecular structures, and potential energy surface, along with numerous molecular properties derived from these basic computations. It can be used to study molecules, molecular clusters, periodic systems, and biological molecular systems, interactions and reactions between molecules, stable, unstable, and even imaginary species.
This course will provide an introduction to capabilities of the Gaussian 03 program. Participants learn how to use the text editor and the graphics user interface (GaussView) to set up basic electronic structure calculation, and to understand typical Gaussian input and output files. The course will also demonstrate how to set up and run Gaussian on the systems available at the High Performance Computing Group at Penn State. Demonstrations of construction, structure optimization, and some property calculations of a small molecule will be provided. The course also includes hands-on exercises.
This course requires basic knowledge of UNIX and Quantum Chemistry.
Course Instructor:
Ping Lin, newly employed Associate Director of the Materials Simulation Center, has a Ph.D. in chemistry in Texas A&M University, did post-doctoral research at University of North Carolina and has experience in quantum chemistry, classical molecular dynamics, combined quantum mechanics/molecular mechanics calculations on molecular and biomolecular systems.
To register, send an email to ( Validate to view address - Send Email via form ) with your name, Department, (Your adviser if applicable) and Access Account Id (needed to access Gaussian 03)
Ping Lin
Associate Director,
Materials Simulation Center Materials Research Institute
104 Davey Lab, PMB C012
Office:
209C Osmond Lab
The Pennsylvania State University
University Park, PA 16802
Phone: 814-865-1195
