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- W4220831522 abstract "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. This article is categorized under: Software > Quantum Chemistry" @default.
- W4220831522 created "2022-04-03" @default.
- W4220831522 creator A5078240465 @default.
- W4220831522 creator A5085820998 @default.
- W4220831522 date "2022-03-23" @default.
- W4220831522 modified "2023-10-18" @default.
- W4220831522 title "Free and open source software for computational chemistry education" @default.
- W4220831522 cites W1498712972 @default.
- W4220831522 cites W1502724100 @default.
- W4220831522 cites W1508697289 @default.
- W4220831522 cites W1538814795 @default.
- W4220831522 cites W1577851692 @default.
- W4220831522 cites W1788075660 @default.
- W4220831522 cites W1963818903 @default.
- W4220831522 cites W1965103473 @default.
- W4220831522 cites W1967853451 @default.
- W4220831522 cites W1970641252 @default.
- W4220831522 cites W1973286898 @default.
- W4220831522 cites W1974871562 @default.
- W4220831522 cites W1975515814 @default.
- W4220831522 cites W1976584589 @default.
- W4220831522 cites W1981368803 @default.
- W4220831522 cites W1981993653 @default.
- W4220831522 cites W1983037449 @default.
- W4220831522 cites W1985122440 @default.
- W4220831522 cites W1987497701 @default.
- W4220831522 cites W1988091937 @default.
- W4220831522 cites W1989257854 @default.
- W4220831522 cites W1992716205 @default.
- W4220831522 cites W1992985800 @default.
- W4220831522 cites W1993514628 @default.
- W4220831522 cites W1995606787 @default.
- W4220831522 cites W2000413114 @default.
- W4220831522 cites W2000500972 @default.
- W4220831522 cites W2002354569 @default.
- W4220831522 cites W2002609131 @default.
- W4220831522 cites W2005220728 @default.
- W4220831522 cites W2006787354 @default.
- W4220831522 cites W2008245123 @default.
- W4220831522 cites W2008423326 @default.
- W4220831522 cites W2008479103 @default.
- W4220831522 cites W2008616313 @default.
- W4220831522 cites W2009143856 @default.
- W4220831522 cites W2011398021 @default.
- W4220831522 cites W2011469193 @default.
- W4220831522 cites W2016293616 @default.
- W4220831522 cites W2016980290 @default.
- W4220831522 cites W2021545310 @default.
- W4220831522 cites W2022892666 @default.
- W4220831522 cites W2023372894 @default.
- W4220831522 cites W2024891511 @default.
- W4220831522 cites W2027014152 @default.
- W4220831522 cites W2028046413 @default.
- W4220831522 cites W2029228724 @default.
- W4220831522 cites W2030687437 @default.
- W4220831522 cites W2030976617 @default.
- W4220831522 cites W2032095866 @default.
- W4220831522 cites W2036113194 @default.
- W4220831522 cites W2039728319 @default.
- W4220831522 cites W2043809132 @default.
- W4220831522 cites W2044940178 @default.
- W4220831522 cites W2046412723 @default.
- W4220831522 cites W2049079467 @default.
- W4220831522 cites W2050553090 @default.
- W4220831522 cites W2051891162 @default.
- W4220831522 cites W2055230539 @default.
- W4220831522 cites W2055529982 @default.
- W4220831522 cites W2061693492 @default.
- W4220831522 cites W2063815712 @default.
- W4220831522 cites W2067269972 @default.
- W4220831522 cites W2069006374 @default.
- W4220831522 cites W2071244000 @default.
- W4220831522 cites W2073435730 @default.
- W4220831522 cites W2075894438 @default.
- W4220831522 cites W2076054346 @default.
- W4220831522 cites W2077542932 @default.
- W4220831522 cites W2077832860 @default.
- W4220831522 cites W2079473982 @default.
- W4220831522 cites W2081264803 @default.
- W4220831522 cites W2082719796 @default.
- W4220831522 cites W2084231858 @default.
- W4220831522 cites W2086957099 @default.
- W4220831522 cites W2091127828 @default.
- W4220831522 cites W2091330909 @default.
- W4220831522 cites W2092157292 @default.
- W4220831522 cites W2092794573 @default.
- W4220831522 cites W2093535449 @default.
- W4220831522 cites W2099805477 @default.
- W4220831522 cites W2101563310 @default.
- W4220831522 cites W2106824077 @default.
- W4220831522 cites W2109931506 @default.
- W4220831522 cites W2116373706 @default.
- W4220831522 cites W2117546220 @default.
- W4220831522 cites W2119547517 @default.
- W4220831522 cites W2123529988 @default.
- W4220831522 cites W2128516170 @default.
- W4220831522 cites W2132525235 @default.
- W4220831522 cites W2133094266 @default.
- W4220831522 cites W2134344701 @default.
- W4220831522 cites W2140194683 @default.