{ "file": "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/naphthalene/naphthalene_wf_1.0-30.1eV_orb34-42_S1.ipynb", "doi": "10.5281/zenodo.3960687", "title": "Naphthalene S1 component Orb 34 > 42 (B3u) ionization, 1.0 - 30.1 eV", "jobInfo": [ "", "***Reading notebook: /mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/naphthalene/naphthalene_wf_1.0-30.1eV_orb34-42_S1.ipynb", " ePS naphthalene, batch naphthalene_wf_1.0-30.1eV, orbital orb34-42_S1", " Naphthalene S1 component Orb 34 > 42 (B3u) ionization, wavefn test run on AntonJr", " E=1.0:1.0:30.1 (30 points)", " Thu Jun 27 18:02:27 EDT 2019", "", "Electronic structure input: '/home/paul/ePS_stuff/naphthalene/electronic_structure/naphthalene_aug-cc-pVTZ_E_orbLT76_240619.molden'" ], "E": [ "1.0", "1.0", "30.1", "30" ], "pkg": true, "jRoot": "naphthalene_wf_1.0-30.1.*/.*orb34-42_S1", "pkgInfo": [ "", "***Archive dry run", "", "***Pkg dry run", "Arch: /mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/naphthalene/pkg/naphthalene_wf_1.0-30.1eV_orb34-42_S1.zip", "jRoot: naphthalene_wf_1.0-30.1.*/.*orb34-42_S1", "rePat: .*naphthalene_wf_1.0-30.1.*/.*orb34-42_S1(?!-).*$(? 42 (B3u) ionization\n\n- *electronic structure input*: naphthalene_aug-cc-pVTZ_E_orbLT76_240619.molden\n- *ePS output file*: naphthalene_wf_1.0-30.1eV_orb34-42_S1.inp.out\n- *Web version*: https://phockett.github.io/ePSdata/naphthalene/naphthalene_wf_1.0-30.1eV_orb34-42_S1.html\n- Dataset: \n- DOI (dataset): [None](http://dx.doi.org/None)\n- Licensed under [Creative Commons Attribution-NonCommercial-ShareAlike 4.0 (CC BY-NC-SA 4.0)](https://creativecommons.org/licenses/by-nc-sa/4.0/)\n- [Citation details](#Cite-this-dataset)\n\n## Job details\n\n- ePS naphthalene, batch naphthalene_wf_1.0-30.1eV, orbital orb34-42_S1\n- Naphthalene S1 component Orb 34 > 42 (B3u) ionization, wavefn test run on AntonJr\n- E=1.0:1.0:30.1 (30 points)\n- Thu Jun 27 18:02:27 EDT 2019", "repo": "Zenodo", "webURL": "https://phockett.github.io/ePSdata/naphthalene/naphthalene_wf_1.0-30.1eV_orb34-42_S1.html", "repoVerify": true, "repoHeaderData": { "metadata": { "title": "ePSproc: Naphthalene S1 component Orb 34 > 42 (B3u) ionization, 1.0 - 30.1 eV", "upload_type": "dataset", "description": "Naphthalene S1 component Orb 34 > 42 (B3u) ionization, 1.0 - 30.1 eV - photoionization calculations with ePolyScat (ePS) + ePSproc.

*Web version*: https://phockett.github.io/ePSdata/naphthalene/naphthalene_wf_1.0-30.1eV_orb34-42_S1.html

For more details of the calculations, see readme.txt, or: ", "creators": [ { "name": "Hockett, Paul", "affiliation": "National Research Council of Canada", "orcid": "0000-0001-9561-8433" } ], "access_right": "open", "license": "CC-BY-4.0", "prereserve_doi": true, "keywords": [ "Data", "Photoionization", "Scattering calculation" ] } }, "archFileCheck": [ "naphthalene_wf_1.0-30.1eV/orb34-42_S1_waveFn", "naphthalene_wf_1.0-30.1eV/orb34-42_S1_idy" ], "archFilesOK": false, "repoFiles": [ "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/naphthalene/readme.txt", "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/naphthalene/naphthalene_wf_1.0-30.1eV_orb34-42_S1.ipynb", "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/naphthalene/naphthalene_wf_1.0-30.1eV_orb34-42_S1.md", "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/naphthalene/naphthalene_wf_1.0-30.1eV_orb34-42_S1.json", "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/naphthalene/pkg/naphthalene_wf_1.0-30.1eV_orb34-42_S1.zip" ], "repoInfo": { "conceptrecid": "3960686", "created": "2020-07-26T15:57:10.959536+00:00", "doi": "", "doi_url": "https://doi.org/", "files": [], "id": 3960687, "links": { "bucket": "https://zenodo.org/api/files/c66f26e0-b737-4e44-8479-89528a0b7b5b", "discard": "https://zenodo.org/api/deposit/depositions/3960687/actions/discard", "edit": "https://zenodo.org/api/deposit/depositions/3960687/actions/edit", "files": "https://zenodo.org/api/deposit/depositions/3960687/files", "html": "https://zenodo.org/deposit/3960687", "latest_draft": "https://zenodo.org/api/deposit/depositions/3960687", "latest_draft_html": "https://zenodo.org/deposit/3960687", "publish": "https://zenodo.org/api/deposit/depositions/3960687/actions/publish", "self": "https://zenodo.org/api/deposit/depositions/3960687" }, "metadata": { "access_right": "open", "creators": [ { "affiliation": "National Research Council of Canada", "name": "Hockett, Paul", "orcid": "0000-0001-9561-8433" } ], "description": "Naphthalene S1 component Orb 34 > 42 (B3u) ionization, 1.0 - 30.1 eV - photoionization calculations with ePolyScat (ePS) + ePSproc.

*Web version*:
https://phockett.github.io/ePSdata/naphthalene/naphthalene_wf_1.0-30.1eV_orb34-42_S1.html

For more details of the calculations, see readme.txt, or: ", "doi": "", "keywords": [ "Data", "Photoionization", "Scattering calculation" ], "license": "CC-BY-4.0", "prereserve_doi": { "doi": "10.5281/zenodo.3960687", "recid": 3960687 }, "publication_date": "2020-07-26", "title": "ePSproc: Naphthalene S1 component Orb 34 > 42 (B3u) ionization, 1.0 - 30.1 eV", "upload_type": "dataset" }, "modified": "2020-07-26T15:57:10.959544+00:00", "owner": 85765, "record_id": 3960687, "state": "unsubmitted", "submitted": false, "title": "ePSproc: Naphthalene S1 component Orb 34 > 42 (B3u) ionization, 1.0 - 30.1 eV" } }