{
"file": "/mnt/Store/epsmanTests/CH3I/CH3I_1-60eV/CH3I_1-60eV_orb13_E.ipynb",
"doi": "10.5281/zenodo.3660704",
"title": "CH3I wavefn test run, orb 13 ioinzation (Iodine 3d, E xy), 1 - 60 eV",
"jobInfo": [
"",
"***Reading notebook: /mnt/Store/epsmanTests/CH3I/CH3I_1-60eV/CH3I_1-60eV_orb13_E.ipynb",
" ePS CH3I, batch CH3I_1-60eV, orbital orb13_E",
" CH3I wavefn test run, orb 13 ioinzation (Iodine 3d, E xy), sph/ grid",
" E=1:2.5:60 (24 points)",
" Mon Mar 5 07:25:09 EST 2018",
"",
"Electronic structure input: '/media/hockettp/StoreM/ePolyScat_stuff/CH3I/electronic_structure/CH3I_ref_opt_SPK-AQZP_C3v.molden'"
],
"E": [
"1",
"2.5",
"60",
"24"
],
"pkg": true,
"jRoot": "1-60eV.*orb13_E",
"pkgInfo": [
"",
"***Pkg dry run",
"Arch: /mnt/Store/epsmanTests/CH3I/pkg/CH3I_1-60eV_orb13_E.zip",
"jRoot: 1-60eV.*orb13_E",
"rePat: .*1-60eV.*orb13_E.*$(?
*Web version*: https://phockett.github.io/ePSdata/CH3I_1-60eV/CH3I_1-60eV_orb13_E.html
For more details of the calculations, see readme.txt, or: