Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983757e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198375737225e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643740e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643739799353e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888394e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088839475467e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743542e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874354168694e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004235e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004234771687e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165481e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316548190043e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098061e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098060866014e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240474e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824047433801e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929711e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929710814786e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299295e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299294981211e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558182e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455818175366e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233183e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233183094610e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619307870e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930786980160e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455823e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455822914699e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910749e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910749425978e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847664006e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766400527758e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980180e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980179963846e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770250e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770250301708e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100081961e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040081961256050e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040788347e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078834615982e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078651e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078650569514e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232829e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232829013308e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782915858e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291585900760e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384445e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384444639236e-06 | PASS |