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Computational Chemistry Activities with Avogadro and ORCA

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Title: Computational Chemistry Activities with Avogadro and ORCA
Language: English
Authors: Snyder, Henry David, Kucukkal, Tugba G. (ORCID 0000-0002-2559-2001)
Source: Journal of Chemical Education. Apr 2021 98(4):1335-1341.
Availability: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Peer Reviewed: Y
Page Count: 7
Publication Date: 2021
Document Type: Journal Articles
Reports - Evaluative
Descriptors: Chemistry, Science Activities, Computer Software, Visual Aids, Electronic Learning
DOI: 10.1021/acs.jchemed.0c00959
ISSN: 0021-9584
Abstract: Computational chemistry modeling activities that took place as part of a course in physical chemistry are described. The main software tools used by the students were Avogadro and ORCA, which are freely available on the Internet for academic use. Avogadro is molecular visualization software, which can be used not only to prepare input files for a range of computational chemistry software but also to visualize output files from them. ORCA is an ab initio quantum chemistry program containing modern electronic structure methods, such as density functional theory, many-body perturbation, coupled cluster, multireference methods, and semiempirical quantum chemistry methods. Four introductory level computational chemistry activities are described for use in general chemistry and physical chemistry laboratory courses and all are suitable for virtual learning environments. Details of our implementation and the educational value of this work are discussed. In addition, a Student Assessment of their Learning Gains (SALG) survey was conducted after the implementation and the results are reported.
Abstractor: As Provided
Entry Date: 2021
Accession Number: EJ1302396
Database: ERIC
FullText Text:
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  Data: Computational Chemistry Activities with Avogadro and ORCA
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  Data: <searchLink fieldCode="AR" term="%22Snyder%2C+Henry+David%22">Snyder, Henry David</searchLink><br /><searchLink fieldCode="AR" term="%22Kucukkal%2C+Tugba+G%2E%22">Kucukkal, Tugba G.</searchLink> (ORCID <externalLink term="http://orcid.org/0000-0002-2559-2001">0000-0002-2559-2001</externalLink>)
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  Data: <searchLink fieldCode="SO" term="%22Journal+of+Chemical+Education%22"><i>Journal of Chemical Education</i></searchLink>. Apr 2021 98(4):1335-1341.
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  Data: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
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  Data: 7
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  Data: 2021
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  Data: Journal Articles<br />Reports - Evaluative
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  Data: 10.1021/acs.jchemed.0c00959
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  Data: 0021-9584
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  Data: Computational chemistry modeling activities that took place as part of a course in physical chemistry are described. The main software tools used by the students were Avogadro and ORCA, which are freely available on the Internet for academic use. Avogadro is molecular visualization software, which can be used not only to prepare input files for a range of computational chemistry software but also to visualize output files from them. ORCA is an ab initio quantum chemistry program containing modern electronic structure methods, such as density functional theory, many-body perturbation, coupled cluster, multireference methods, and semiempirical quantum chemistry methods. Four introductory level computational chemistry activities are described for use in general chemistry and physical chemistry laboratory courses and all are suitable for virtual learning environments. Details of our implementation and the educational value of this work are discussed. In addition, a Student Assessment of their Learning Gains (SALG) survey was conducted after the implementation and the results are reported.
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