Free and open source software for computational chemistry education

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 existence offering a wide range functionality, all 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 solid-state systems. Combined remarkable increase in computing power personal devices, which now rivals that fastest supercomputers world 1990s, we demonstrate decentralized model teaching possible thanks FOSS packages, enabling students perform reasonable modeling their own devices bring your device (BYOD) scheme. can be made trivially simple install keep up date, eliminating need departmental support, also enables comprehensive strategies, various algorithms' actual implementations used teaching. We exemplify what kinds are feasible four electronic structure programs, assuming only extremely modest resources, illustrate how enable approaches education within BYOD has further benefits driving its adoption: access code democratizes science chemistry, without limitation beyond education, academic industrial applications, example. This article categorized under: Software > Quantum Chemistry