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. 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.