Free and open source software for computational chemistry education

Abstract

After decades of waiting, computational chemistry for the masses is finally here. Our brief review on free and open source software (FOSS) 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, covering both molecular and 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 in the 1990s, we demonstrate that a decentralized model for teaching computational chemistry is now possible thanks to FOSS 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 driving its adoption: 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.

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

“…Other noteworthy quantum chemistry program packages that are not explicitly discussed here as we lack explicit experience with them include NWChem, CP2K, [144] , DALTON, [145] MOLCAS, [146] PySCF [ , 147] DIRAC, [148] Gaussian, [149] and many more. [150] TURBOMOLE [151] * Very fast and robust * Technically advanced and state-of-the-art algorithms * Advanced molecular symmetry handling * Fast hybrid functional implementation by semi-numerical Fock-exchange approximation (SENEX)…”

“…Other noteworthy quantum chemistry program packages that are not explicitly discussed here as we lack explicit experience with them include NWChem , CP2K , [144] , DALTON , [145] MOLCAS , [146] PySCF [ , 147] DIRAC , [148] Gaussian , [149] and many more. [150] …”

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

“…These programs proved to be reliable for a wide range of quantum chemistry applications in our group. Other noteworthy quantum chemistry program packages that are not explicitly discussed here as we lack explicit experience with them include NWChem , CP2K , [144] , DALTON , [145] MOLCAS , [146] PySCF [ , 147] DIRAC , [148] Gaussian , [149] and many more [150] …”

eChem: A notebook exploration of quantum chemistry

“…Furthermore, we favor free and open-source software packages, which enable wider adoption, improved user friendliness, flexibility, and a democratization of science. 40,41 The move to more interactive software modules and improving interoperability between software packages has been realized by many groups, 28,29,40,[42][43][44][45][46] including program packages and projects with education in mind. [47][48][49][50] Projects such as Psi4NumPy also include a number of tutorials for explaining the underlying theory, 47 and thus have some additional overlap with the eChem project.…”