Free and Open Source Software for Computational Chemistry Education

Abstract

Long in the making, computational chemistry for the masses [J. Chem. Educ. 1996, 73, 104] is finally here. Our brief review on various free and open source software (FOSS) quantum chemistry packages points out the existence of software offering 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. Combined with the remarkable increase in the computing power of personal devices, which now rivals that of the fastest supercomputers in the world of the 1990s, we demonstrate that a decentralized model for teaching computational chemistry is now possible thanks to FOSS computational chemistry packages, enabling students to perform reasonable modeling on their own computing devices, in the bring your own device (BYOD) scheme. FOSS software can be made trivially simple to install and keep up to date, eliminating the need for departmental support, and also enables comprehensive teaching strategies, as various algorithms' actual implementations can be used in teaching. We exemplify what kinds of calculations are feasible with four FOSS electronic structure programs, assuming only extremely modest computational resources, to illustrate how FOSS packages enable decentralized approaches to computational chemistry education within the BYOD scheme. FOSS also has further benefits: the open access to the source code of FOSS packages democratizes the science of computational chemistry, and FOSS packages can be used without limitation also beyond education, in academic and industrial applications, for example. For these reasons, we believe FOSS will become ever more pervasive in computational chemistry.

eChem: A notebook exploration of quantum chemistry

“…Furthermore, these are free and open-source software packages, which enable wider adoption, improved user friendliness, flexibility, and a democratization of science. 37,38 We note a range of other modules and software packages with similar features, 37,[39][40][41][42][43][44][45] including some with focus on education. [46][47][48][49] Additionally, projects like Psi4Numpy, 46 Dalton Project, 45 and Open Chemistry 38 include interactive notebooks and have some overlap with eChem.…”