{"title":"pyHRSOA和pyTHSOA：计算二阶和三阶散射光学活度的后处理代码","authors":"Andrea Bonvicini, Benoît Champagne","doi":"10.1002/jcc.70149","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>We present <span>pyHRSOA</span> and <span>pyTHSOA</span>, two postprocessing Python codes for the computation of the circular differential scattering ratio, a dimensionless quantity which is the central observable for two novel and promising nonlinear chiroptical techniques: the hyper-Rayleigh scattering optical activity (HRS-OA) and the third-harmonic scattering optical activity (THS-OA) spectroscopies. From a computational point of view, the simulation of the HRS-OA (THS-OA) spectroscopy requires the calculations of five first (second) hyperpolarizabilities and these can be obtained from quadratic (cubic) responses functions by using the DALTON quantum chemistry software. However, the expressions for the chiral and achiral contributions to the scattered intensities are quite complicated because these contain a lot of terms. In particular, for HRS-OA and THS-OA 30 and 46 molecular invariants need to be computed, thus complicating their computational implementation. The postprocessing codes presented here can be used as black-box tools for the simulations of HRS-OA and THS-OA spectroscopies. The source codes are available at https://gitlab.unamur.be/abonvici/pyhrsoa_pythsoa (DOI 10.5281/zenodo.15424494).</p>\n </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 17","pages":""},"PeriodicalIF":4.8000,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"pyHRSOA and pyTHSOA: Postprocessing Codes for the Computation of Second and Third-Order Scattering Optical Activities\",\"authors\":\"Andrea Bonvicini, Benoît Champagne\",\"doi\":\"10.1002/jcc.70149\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>We present <span>pyHRSOA</span> and <span>pyTHSOA</span>, two postprocessing Python codes for the computation of the circular differential scattering ratio, a dimensionless quantity which is the central observable for two novel and promising nonlinear chiroptical techniques: the hyper-Rayleigh scattering optical activity (HRS-OA) and the third-harmonic scattering optical activity (THS-OA) spectroscopies. From a computational point of view, the simulation of the HRS-OA (THS-OA) spectroscopy requires the calculations of five first (second) hyperpolarizabilities and these can be obtained from quadratic (cubic) responses functions by using the DALTON quantum chemistry software. However, the expressions for the chiral and achiral contributions to the scattered intensities are quite complicated because these contain a lot of terms. In particular, for HRS-OA and THS-OA 30 and 46 molecular invariants need to be computed, thus complicating their computational implementation. The postprocessing codes presented here can be used as black-box tools for the simulations of HRS-OA and THS-OA spectroscopies. The source codes are available at https://gitlab.unamur.be/abonvici/pyhrsoa_pythsoa (DOI 10.5281/zenodo.15424494).</p>\\n </div>\",\"PeriodicalId\":188,\"journal\":{\"name\":\"Journal of Computational Chemistry\",\"volume\":\"46 17\",\"pages\":\"\"},\"PeriodicalIF\":4.8000,\"publicationDate\":\"2025-06-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Computational Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/jcc.70149\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"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 Computational Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.70149","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
pyHRSOA and pyTHSOA: Postprocessing Codes for the Computation of Second and Third-Order Scattering Optical Activities
We present pyHRSOA and pyTHSOA, two postprocessing Python codes for the computation of the circular differential scattering ratio, a dimensionless quantity which is the central observable for two novel and promising nonlinear chiroptical techniques: the hyper-Rayleigh scattering optical activity (HRS-OA) and the third-harmonic scattering optical activity (THS-OA) spectroscopies. From a computational point of view, the simulation of the HRS-OA (THS-OA) spectroscopy requires the calculations of five first (second) hyperpolarizabilities and these can be obtained from quadratic (cubic) responses functions by using the DALTON quantum chemistry software. However, the expressions for the chiral and achiral contributions to the scattered intensities are quite complicated because these contain a lot of terms. In particular, for HRS-OA and THS-OA 30 and 46 molecular invariants need to be computed, thus complicating their computational implementation. The postprocessing codes presented here can be used as black-box tools for the simulations of HRS-OA and THS-OA spectroscopies. The source codes are available at https://gitlab.unamur.be/abonvici/pyhrsoa_pythsoa (DOI 10.5281/zenodo.15424494).
期刊介绍：
This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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