{
"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: