OCS alignment and photoionization calculations

OCS alignment and photoionization calculations (2021 - 2023)To accompany the manuscript Woodhouse, J. et al. (2023) ‘Quantitative analysis of aligned molecule photoelectron angular distributions’, In Preparation.This dataset contains the following subsets:electronic_structure: all Gamess files, plus Molden format versions.OCS_ADMs_28K_VM_070722: alignment results (sets of ADMs) as used in the manuscript (300fs, 4.2TW, 28K). See the processing notebooks below for usage.ePolyScat_equilibrium_geom: ePolyScat calculations at the equilibrium geometry. Sample processing Jupyter Python notebooks are also included, for a quick overview of the results check the HTML versions. (NOTE: orbitals in this dataset are labelled incorrectly as 8-11 (instead of 9-12) in dirs and files, check ePS input files under 'OrbOcc' keyword for correct orbital occupations if in doubt.)ePolyScat_bondscans: ePolyScat calculations for a range of geometries (orb12), and at 20% stretched only for orbs9-11. Sample processing Jupyter Python notebooks are also included, for a quick overview of the results check the HTML versions.OCS_ePS_LF_data_120822: simple tabulations of the ePolyScat cross-sections and B2 parameters corresponding to the LF results at equilibrium geometry.OCS_AFBLM_010224: simple tabulations of the AFBLM results for the equilibrium geometry, data matches the interactive plots detailed below. HTML versions are also available on the web at https://phockett.github.io/ePSdata/OCS-preliminary/. For an overview of the equilibrium geometry results, interactive plots as a function of orbital and (l,m) can be found here, these match the demo plots shown in the root of this repo. (Or see file OCS_orbs8-11_AFBLMs_VM-ADMs_140122-JAKE_tidy-replot-200722_v5.html in the ePolyScat_equilibrium_geom dataset.) For an overview of the bond-scans for orb12, see here (or file OCS_orb12_bondScan_160523-replot_301023.html in the ePolyScat_bondscans dataset). Cite as: Hockett, P. and Makhija, V. (2023) ‘OCS alignment and photoionization calculations’. Figshare. https://doi.org/10.6084/m9.figshare.24451669.羰基硫（OCS）准直与光电离计算数据集（2021-2023） 本数据集配套Woodhouse J等人2023年待刊论文《准直分子光电子角分布的定量分析》。 本数据集包含以下子数据集： electronic_structure：包含所有Gamess计算文件及其Molden格式备份文件。 OCS_ADMs_28K_VM_070722：包含论文中使用的准直结果（取向分布矩（Alignment Distribution Moments, ADMs）集合），对应参数为300飞秒、4.2太瓦、28开尔文。具体使用方法详见下文提供的处理脚本。 ePolyScat_equilibrium_geom：包含平衡几何构型下的ePolyScat光电离计算结果。本数据集附带配套的Jupyter Python处理脚本，可通过附带的HTML版本快速概览计算结果。（注意：本数据集的目录与文件中将轨道编号误标注为8-11（实际应为9-12），若存在疑问，请查看ePS输入文件中'OrbOcc'关键字段以获取正确的轨道占据信息。） ePolyScat_bondscans：包含多组几何构型下的ePolyScat计算结果（对应orb12轨道），其中仅20%拉伸构型包含orb9-11轨道的计算数据。本数据集同样附带配套的Jupyter Python处理脚本，可通过HTML版本快速概览结果。 OCS_ePS_LF_data_120822：包含平衡几何构型下ePolyScat计算得到的光电离截面与B2参数的表格化数据，对应激光场（Laser Field, LF）计算结果。 OCS_AFBLM_010224：包含平衡几何构型下角无近似二元遭遇类贝特模型（Angular-Free Binary-Encounter Bethe-Like Model, AFBLM）计算结果的表格化文件，数据与下文详述的交互式绘图结果完全一致。HTML版本可通过公开网页https://phockett.github.io/ePSdata/OCS-preliminary/获取。若需概览平衡几何构型下的计算结果，可查看随轨道与(l,m)量子数变化的交互式绘图，该绘图与本仓库根目录下的演示绘图完全匹配（或可直接查看ePolyScat_equilibrium_geom子数据集中的OCS_orbs8-11_AFBLMs_VM-ADMs_140122-JAKE_tidy-replot-200722_v5.html文件）。若需概览orb12轨道的键扫描计算结果，可查看对应链接（或直接查看ePolyScat_bondscans子数据集中的OCS_orb12_bondScan_160523-replot_301023.html文件）。 引用方式：Hockett P与Makhija V (2023)《OCS准直与光电离计算数据集》，Figshare，DOI：10.6084/m9.figshare.24451669。