Integrating Computation and Visualization to Enhance Learning IR Spectroscopy in the General Chemistry Laboratory: Computer-Assisted Learning of IR Spectroscopy

2022

WIREs Comput Mol Sci

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.

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Free and open source software for computational chemistry education

2022

WIREs Comput Mol Sci

“…[3][4][5] Although some of the aforementioned aspects can in principle be studied even with simpler methodologies such as classical force fields, quantum chemical calculations with state-of-the-art software packages allow students to get hands-on experience on more advanced topics such as molecular orbitals, chemical bonding, energetics, 6 thermodynamics, 7,8 reaction mechanisms, 9 and various spectroscopies. [10][11][12][13][14] The ability to interpret and understand chemical phenonema with the help of quantum chemical calculations is a valuable skill in every chemists' professional life. Quantum chemical research methods have been used extensively in the chemical industry for decades already.…”

Section: Introductionmentioning

confidence: 99%

Free and Open Source Software for Computational Chemistry Education

2021

Preprint

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.

“…[7][8][9] Although some of the aforementioned aspects can in principle be studied even with simpler methodolo-gies such as classical force fields, quantum chemical calculations with state-of-the-art software packages allow students to get firsthand understanding on more advanced topics such as molecular orbitals, chemical bonding, energetics, 10 thermodynamics, 11,12 reaction mechanisms, 13 and various spectroscopies. [14][15][16][17][18] The ability to interpret and understand chemical phenonema with the help of quantum chemical calculations is a valuable skill in every chemist's professional life: nowadays, a significant portion of even the experimental studies reported in the chemical literature are tightly integrated with quantum chemical investigations. Moreover, as quantum chemistry is the critical bridging component between experimental work and machine learning methods, the ability to run quantum chemical calculations can be expected to become even more increasingly relevant and necessary to work-life in the near future.…”

Section: Introductionmentioning

confidence: 99%

Free and Open Source Software for Computational Chemistry Education

2021

Preprint

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.