We report on our efforts to provide a free, easy to use, but powerful interface for undergraduate students to submit computational jobs.  Computational experiments are critical for engaging students in chemistry because they provide the opportunity for visualization of difficult concepts, such as molecular orbitals.  Importantly, computational exercises are not just useful in Physical Chemistry, but can be incorporated into all classes of our chemistry curriculum.  The high cost of easy-to-use computational packages serves as a barrier that prevents Universities from mounting computational labs.  The Chem Compute Science Gateway (chemcompute.org) allows students at two- and four-year institutions to submit jobs to the NSF XSEDE supercomputer network at no cost.  Students can utilize the GAMESS (General Atomic and Molecular Electronic Structure System) ab-initio quantum chemistry package and the TINKER Molecular Modeling Package (Molecular Dynamics).  Last year almost 5,000 students used the gateway to submit over 28,000 computational jobs.  Classes from all over the world have used the gateway during scheduled lab time and as homework to supplement traditionally lecture-only classes without a lab component.  Students surveyed reported increased confidence in using computers to solve chemical problems, increased interest in their course, and an increased perception of active learning.  Informally, several serious misconceptions have been uncovered during the labs that have influenced the teaching of future classes.  Ideas for incorporating Computational Chemistry in all areas of our curriculum sprang out of the cCWCS workshop “Computational Chemistry for Chemistry Educators” attended in Summer 2016.

Chem compute science gateway:  Web-based computational chemistry for undergraduates

2019 Spring National Meeting

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