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Correction to “PySHS: Python Open Source Software for Second Harmonic Scattering”
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2021-10-12 , DOI: 10.1021/acs.jcim.1c01182
Lotfi Boudjema , Hanna Aarrass , Marwa Assaf , Marie Morille , Gaelle Martin-Gassin , Pierre-Marie Gassin

To avoid confusion with the definition of the transformation matrix T(φ, θ, ψ) presented in eq 8 of the original manuscript, the “ZYZ” convention (1) for the Euler matrix has been used in version V2 of the PySHS software. (2) Equation 8 is substituted withThus, Figure 2 is revised. Figure 2. Definition of the angles (φ, θ, ψ) and (φj, θj, ψj), which describe the orientation of the scattered object in the different frames. We also want to highlight that, since the last version of PySHS, some of the program has been rewritten in C language in order to improve the speed of the calculation for large systems. Other scripts have also been added to take into account other geometries. To access the most recent and up to date version of PySHS, go to https://github.com/pmgassin/SHS_simulation.git. This article references 2 other publications. This article has not yet been cited by other publications. Figure 2. Definition of the angles (φ, θ, ψ) and (φj, θj, ψj), which describe the orientation of the scattered object in the different frames. This article references 2 other publications.

中文翻译:

更正“PySHS:用于二次谐波散射的 Python 开源软件”

为避免与原始手稿的 eq 8 中提出的变换矩阵T (φ, θ, ψ)的定义混淆,欧拉矩阵的“ ZYZ ”约定 (1) 已在 PySHS 软件的 V2 版本中使用。(2) 等式 8 替换为因此,修改了图 2。图 2. 角度 (φ, θ, ψ) 和 (φ j , θ j , ψ j ′ 的定义),它描述了不同帧中散射物体的方向。我们还想强调的是,自 PySHS 的上一版本以来,为了提高大型系统的计算速度,已经用 C 语言重写了一些程序。还添加了其他脚本以考虑其他几何图形。要访问 PySHS 的最新版本,请访问 https://github.com/pmgassin/SHS_simulation.git。本文引用了其他 2 篇出版物。这篇文章还没有被其他出版物引用。图 2. 角度 (φ, θ, ψ) 和 (φ j , θ j , ψ j ′ 的定义),它描述了不同帧中散射物体的方向。本文引用了其他 2 篇出版物。
更新日期:2021-11-22
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