Chem Compute Science Gateway: An Online Computational Chemistry Tool

The Chem Compute Science Gateway (chemcompute.org) is a free website where undergraduate chemistry students can easily setup a job, submit it to an XSEDE supercomputer, and visualize the output. Our website has several advantages over installing software packages locally. First, it is free to use and available anywhere on any device; it can be accessed by students off campus so that they can start a long job before class, leaving class time for data analysis. Second, jobs are run on XSEDE servers, enabling great computational power and long run times. Third, a web-interface is familiar to students, helping to put them more at ease with a difficult and feared subject. Fourth, several lab exercises are built into the website, eliminating the need for faculty to find or create computational labs. This free resource eliminates many barriers to computational chemistry such as cost of software, hardware, and faculty workload. This chapter describes the author's early attempts and failures at using free computational packages in class, the web-based science gateway that was built to enable graphically-based access to these packages, and the successes encountered after using the gateway in classes at a primarily undergraduate institution.