Input 11-dftbplus_ehrenfest.01-benzene.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| y (C1) (t=400 au) | 4.172860461983840e-01 | 4.172809400000000e-01 | 1.000000000000000e-04 | 5.106198384008387e-06 | PASS |
| y (C2) (t=400 au) | 1.362785690643744e+00 | 1.362777810000000e+00 | 1.000000000000000e-04 | 7.880643743796156e-06 | PASS |
| y (C3) (t=400 au) | 9.455131180888416e-01 | 9.455055999999999e-01 | 1.000000000000000e-04 | 7.518088841695914e-06 | PASS |
| y (C4) (t=400 au) | -4.172861028743611e-01 | -4.172809800000000e-01 | 1.000000000000000e-04 | -5.122874361052077e-06 | PASS |
| y (C5) (t=400 au) | -1.362785864004236e+00 | -1.362777940000000e+00 | 1.000000000000000e-04 | -7.924004236325999e-06 | PASS |
| y (C6) (t=400 au) | -9.455131153165525e-01 | -9.455055999999999e-01 | 1.000000000000000e-04 | -7.515316552519913e-06 | PASS |
| z (C1) (t=400 au) | 1.340363625098075e+00 | 1.340356350000000e+00 | 1.000000000000000e-04 | 7.275098075076869e-06 | PASS |
| z (C2) (t=400 au) | 3.126558438240530e-01 | 3.126510300000000e-01 | 1.000000000000000e-04 | 4.813824053040427e-06 | PASS |
| z (C3) (t=400 au) | -1.020052473929700e+00 | -1.020043890000000e+00 | 1.000000000000000e-04 | -8.583929700156645e-06 | PASS |
| z (C4) (t=400 au) | -1.325022533299288e+00 | -1.325015210000000e+00 | 1.000000000000000e-04 | -7.323299288097829e-06 | PASS |
| z (C5) (t=400 au) | -2.973146144558425e-01 | -2.973097900000000e-01 | 1.000000000000000e-04 | -4.824455842489250e-06 | PASS |
| z (C6) (t=400 au) | 1.035393735233175e+00 | 1.035385160000000e+00 | 1.000000000000000e-04 | 8.575233174878960e-06 | PASS |
| y (H1) (t=400 au) | 7.454913619306376e-01 | 7.454878900000000e-01 | 1.000000000000000e-04 | 3.471930637544141e-06 | PASS |
| y (H2) (t=400 au) | 2.434731949455821e+00 | 2.434725530000000e+00 | 1.000000000000000e-04 | 6.419455821138342e-06 | PASS |
| y (H3) (t=400 au) | 1.689234577910756e+00 | 1.689228840000000e+00 | 1.000000000000000e-04 | 5.737910756531406e-06 | PASS |
| y (H4) (t=400 au) | -7.454904847663246e-01 | -7.454872700000000e-01 | 1.000000000000000e-04 | -3.214766324588503e-06 | PASS |
| y (H5) (t=400 au) | -2.434730919980156e+00 | -2.434724800000000e+00 | 1.000000000000000e-04 | -6.119980155983029e-06 | PASS |
| y (H6) (t=400 au) | -1.689233766770198e+00 | -1.689228270000000e+00 | 1.000000000000000e-04 | -5.496770197455092e-06 | PASS |
| z (H1) (t=400 au) | 2.388644100082037e+00 | 2.388638060000000e+00 | 1.000000000000000e-04 | 6.040082036751215e-06 | PASS |
| z (H2) (t=400 au) | 5.525290040787764e-01 | 5.525258600000000e-01 | 1.000000000000000e-04 | 3.144078776329273e-06 | PASS |
| z (H3) (t=400 au) | -1.828441781078653e+00 | -1.828435580000000e+00 | 1.000000000000000e-04 | -6.201078652567915e-06 | PASS |
| z (H4) (t=400 au) | -2.373301794232900e+00 | -2.373296060000000e+00 | 1.000000000000000e-04 | -5.734232900511671e-06 | PASS |
| z (H5) (t=400 au) | -5.371868782915638e-01 | -5.371839899999999e-01 | 1.000000000000000e-04 | -2.888291563807321e-06 | PASS |
| z (H6) (t=400 au) | 1.843783870384431e+00 | 1.843777430000000e+00 | 1.000000000000000e-04 | 6.440384431316559e-06 | PASS |