Input 29-pcm_chlorine_anion.01-ground_state-n60.inp
Commits >
Commit bb686499811dbfe67b92ca3aeb5b2659998636fa >
Run GCI_foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| eigenvalue [1] | -1.716306600000000e+01 | -1.716306600000000e+01 | 8.579999999999999e-06 | 0.000000000000000e+00 | PASS |
| eigenvalue [2] | -5.576121000000000e+00 | -5.576105000000000e+00 | 2.790000000000000e-05 | -1.599999999957191e-05 | PASS |
| eigenvalue [3] | -5.571323000000000e+00 | -5.571308000000000e+00 | 2.790000000000000e-05 | -1.499999999943213e-05 | PASS |
| eigenvalue [4] | -5.570458000000000e+00 | -5.570442000000000e+00 | 2.790000000000000e-05 | -1.600000000046009e-05 | PASS |
| electrons-solvent int. energy | -2.707462360000000e+01 | -2.707462360000000e+01 | 2.710000000000000e-13 | 0.000000000000000e+00 | PASS |
| nuclei-solvent int. energy | 2.385921657000000e+01 | 2.385921657000000e+01 | 1.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| molecule-solvent int. energy | -3.215407030000000e+00 | -3.215407030000000e+00 | 1.610000000000000e-07 | -4.440892098500626e-16 | PASS |
| electronic pol. charge | -7.842010250000000e+00 | -7.842010250000000e+00 | 3.920000000000000e-07 | -8.881784197001252e-16 | PASS |
| nuclear pol. charge | 6.909971290000000e+00 | 6.909971290000000e+00 | 3.450000000000000e-07 | 0.000000000000000e+00 | PASS |