Improvements in cloud-based computing and open-access software have greatly enhanced the potential for connecting students across STEM disciplines to high-level computational chemistry methods.  The development and delivery of laboratory modules with both educational and research values requires a multi-disciplinary collaborative approach.  Here, we describe the formation of a learning network whose goal it is to minimize the financial and technical impacts of integrating computational chemistry into traditional undergraduate chemistry experiences.  In this presentation we describe the basic methodology, scripts, and laboratory modules currently used across three partner universities each with limited computer hardware.  Briefly, all computational tools are hosted on cloud servers via a Digital Ocean Droplet.  Ansible automated configuration scripts deploy all of the resources needed for the computational tools.  The free, open-source, research-level computational package PSI4 is the core program to run the necessary calculations.  PSI4 is implemented as a Python module through Jupyter and IPython.  Code is presented that automatically deploys the tools when the server is activated for a simple student user experience.  Having the computational resources hosted in the cloud on remote servers allows an institution or school to utilize these without the need to maintain their own server which requires technical expertise.  The only expense on the user side is cloud server time which can be limited to just the time frame applicable to the computation, whether that is a day or a week.  All other software and resources are free of charge.  Results are discussed in the context of the values of this cloud-based approach to traditional four-year undergraduate universities, two-year community colleges, high schools, and citizen scientists.  In essence, this methodology places research level computational chemistry in the hands of anyone with a computer and internet connection.

Democratized cloud-based computational chemistry in support of undergraduate chemical education and citizen science

255th National Meeting (2018)

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