We report on our efforts to provide a simple, easy to use, but powerful interface for undergraduate students to submit computational jobs. Typically a computational job is broken into three parts: preparing an input file, submitting the job to a local computer or remote server, and visualizing/analyzing the output. Commercial software typically incorporates all three of these tasks into an easy to use graphical experience. On the other hand, free computational software is just as powerful as commercial computational software, but is oftentimes more difficult for chemistry undergraduates to use. Students' lack of computer skills can then become a barrier to learning through computational experiments. In our experience the second task, job submission, is the toughest aspect for undergraduates to deal with. Many excellent front-end software packages have been created by others to aid with this step, but these submit jobs to a student's local machine and are specific to a given software package. Our free front-end web-based software allows students to submit jobs to a central server and we anticipate expanding it to allow submission to several free computational packages. This simplifies client installation, allows for central logging of student activity, and encourages students to submit jobs from anywhere without tying up their local resources for long calculations. This web-based interface is currently in use in our Senior Integrated Laboratory at Sonoma State University, where students calculate bond lengths, vibrational modes, and molecular orbitals of various molecules using the GAMESS (General Atomic and Molecular Electronic Structure System) ab initio quantum chemistry package (maintained by the Gordon research group at Iowa State University). We will report on common misconceptions and difficulties submitting jobs that have been observed during this lab.

Web based computational job submission for the undergraduate laboratory

249th National Meeting (2015)

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