{
"file": "/mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/ethylene/C2H4_1.0-100.0eV/C2H4_1.0-100.0eV_orb7_B3g.ipynb",
"doi": "10.5281/zenodo.3706977",
"title": "Ethylene (C2H4), orb 7 (HOMO-1) ionization (B3g), wavefn run, 1.0:2.5:100.0",
"jobInfo": [
"",
"***Reading notebook: /mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/ethylene/C2H4_1.0-100.0eV/C2H4_1.0-100.0eV_orb7_B3g.ipynb",
" ePS ethylene, batch C2H4_1.0-100.0eV, orbital orb7_B3g",
" Ethylene, HOMO-1 ioinzation (B3g), wavefn run, 0.5:1:10.5, sph grid",
" E=1.0:2.5:100.0 (40 points)",
" Fri Feb 16 14:51:09 EST 2018",
"",
"Electronic structure input: '/media/hockettp/StoreM/ePolyScat_stuff/ethylene/electronic_structure/ethylene_geom_cc-pVDZ_D2h.molden'"
],
"E": [
"1.0",
"2.5",
"100.0",
"40"
],
"pkg": true,
"jRoot": "1.0-100.0eV.*orb7_B3g",
"pkgInfo": [
"",
"***Pkg dry run",
"Arch: /mnt/femtobackSSHFS/FemtoShare/Results/ePolyScat_stuff/ethylene/C2H4_1.0-100.0eV/pkg/C2H4_1.0-100.0eV_orb7_B3g.zip",
"jRoot: 1.0-100.0eV.*orb7_B3g",
"rePat: .*1.0-100.0eV.*orb7_B3g.*$(?
*Web version*: https://phockett.github.io/ePSdata/C2H4_1.0-100.0eV/C2H4_1.0-100.0eV_orb7_B3g.html
For more details of the calculations, see readme.txt, or: