Chemical Education

Free and Open Source Software for Computational Chemistry Education

Authors

Abstract

Long in the making, computational chemistry for the masses [J. Chem. Educ. 1996, 73, 104] is finally here. We point out the existence of a variety of free and open source software (FOSS) packages for computational chemistry that offer a wide range of functionality all the way from approximate semiempirical calculations with tight-binding density functional theory to sophisticated ab initio wave function methods such as coupled-cluster theory, both for molecular and for solid-state systems. By their very definition, FOSS packages allow usage for whatever purpose by anyone, meaning they can also be used in industrial applications without limitation. Also, FOSS software has no limitations to redistribution in source or binary form, allowing their easy distribution and installation by third parties. Many FOSS scientific software packages are available as part of popular Linux distributions, and other package managers such as pip and conda. Combined with the remarkable increase in the power of personal devices—which rival that of the fastest supercomputers in the world of the 1990s—a decentralized model for teaching computational chemistry is now possible, enabling students to perform reasonable modeling on their own computing devices, in the bring your own device (BYOD) scheme. In addition to the programs’ use for various applications, open access to the programs’ source code also enables comprehensive teaching strategies, as actual algorithms’ implementations can be used in teaching. We discuss the availability and use of various FOSS quantum chemistry packages and demonstrate what kinds of calculations are feasible with these programs, assuming only extremely modest computational resources. Our examples confirm that FOSS software enables decentralized approaches to computational chemistry education within the BYOD scheme, affording a democratization of the science of computational chemistry as well.

Content

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Supplementary material

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Supporting information for "Free and Open Source Software for Computational Chemistry Education"
Full input and output files for the practical examples discussed in this work, together with step-by-step instructions for installing and running the required program packages on Linux, macOS, or Windows Subsystem for Linux.

Supplementary weblinks

Supporting information as a git repository
Full input and output files for the practical examples discussed in this work, together with step-by-step instructions for installing and running the required program packages on Linux, macOS, or Windows Subsystem for Linux.