{"title":"Quick-QM-Spectra (QQMS)：一个从免费开源电子结构程序输出的光谱和分子的可视化网站","authors":"Hannah R. Leverentz-Culp*, and , Joseph K. West, ","doi":"10.1021/acs.jchemed.4c0154710.1021/acs.jchemed.4c01547","DOIUrl":null,"url":null,"abstract":"<p >The Quick Quantum Mechanical Spectra (Quick-QM-Spectra or QQMS) website has been developed as an easily accessible way for students (and others) to obtain spectral images and comma-separated values (CSV) files from the text output files of common open-source electronic structure programs. Unlike many of the highly powerful, yet more complicated visualization programs available, the QQMS website requires no software download (other than a standard Internet browser) or significant learning curve for anyone to use. IR, UV/vis, and Raman spectra can be obtained within seconds simply by uploading GAMESS, NWChem, and ORCA output to the QQMS website. IR and UV/vis spectra can also be obtained from a Psi4 output. The QQMS website is intended to be a simple time-saving tool that enables students (and others) to focus their effort on the <i>analysis</i>, not the generation, of theoretical spectra.</p>","PeriodicalId":43,"journal":{"name":"Journal of Chemical Education","volume":"102 4","pages":"1709–1716 1709–1716"},"PeriodicalIF":2.5000,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quick-QM-Spectra (QQMS): A Website for the Visualization of Spectra and Molecules from the Output of Free Open-Source Electronic Structure Programs\",\"authors\":\"Hannah R. Leverentz-Culp*, and , Joseph K. West, \",\"doi\":\"10.1021/acs.jchemed.4c0154710.1021/acs.jchemed.4c01547\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >The Quick Quantum Mechanical Spectra (Quick-QM-Spectra or QQMS) website has been developed as an easily accessible way for students (and others) to obtain spectral images and comma-separated values (CSV) files from the text output files of common open-source electronic structure programs. Unlike many of the highly powerful, yet more complicated visualization programs available, the QQMS website requires no software download (other than a standard Internet browser) or significant learning curve for anyone to use. IR, UV/vis, and Raman spectra can be obtained within seconds simply by uploading GAMESS, NWChem, and ORCA output to the QQMS website. IR and UV/vis spectra can also be obtained from a Psi4 output. The QQMS website is intended to be a simple time-saving tool that enables students (and others) to focus their effort on the <i>analysis</i>, not the generation, of theoretical spectra.</p>\",\"PeriodicalId\":43,\"journal\":{\"name\":\"Journal of Chemical Education\",\"volume\":\"102 4\",\"pages\":\"1709–1716 1709–1716\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2025-03-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Education\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jchemed.4c01547\",\"RegionNum\":3,\"RegionCategory\":\"教育学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Education","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jchemed.4c01547","RegionNum":3,"RegionCategory":"教育学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Quick-QM-Spectra (QQMS): A Website for the Visualization of Spectra and Molecules from the Output of Free Open-Source Electronic Structure Programs
The Quick Quantum Mechanical Spectra (Quick-QM-Spectra or QQMS) website has been developed as an easily accessible way for students (and others) to obtain spectral images and comma-separated values (CSV) files from the text output files of common open-source electronic structure programs. Unlike many of the highly powerful, yet more complicated visualization programs available, the QQMS website requires no software download (other than a standard Internet browser) or significant learning curve for anyone to use. IR, UV/vis, and Raman spectra can be obtained within seconds simply by uploading GAMESS, NWChem, and ORCA output to the QQMS website. IR and UV/vis spectra can also be obtained from a Psi4 output. The QQMS website is intended to be a simple time-saving tool that enables students (and others) to focus their effort on the analysis, not the generation, of theoretical spectra.
期刊介绍：
The Journal of Chemical Education is the official journal of the Division of Chemical Education of the American Chemical Society, co-published with the American Chemical Society Publications Division. Launched in 1924, the Journal of Chemical Education is the world’s premier chemical education journal. The Journal publishes peer-reviewed articles and related information as a resource to those in the field of chemical education and to those institutions that serve them. JCE typically addresses chemical content, activities, laboratory experiments, instructional methods, and pedagogies. The Journal serves as a means of communication among people across the world who are interested in the teaching and learning of chemistry. This includes instructors of chemistry from middle school through graduate school, professional staff who support these teaching activities, as well as some scientists in commerce, industry, and government.
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