Input 29-pcm_chlorine_anion.04-ground_state-n240.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 3.450000000000000e-07 | 0.000000000000000e+00 | PASS |
| eigenvalue [1] | -1.739371400000000e+01 | -1.739371400000000e+01 | 8.700000000000000e-06 | 0.000000000000000e+00 | PASS |
| eigenvalue [2] | -5.832680000000000e+00 | -5.832661000000000e+00 | 2.920000000000000e-05 | -1.899999999999125e-05 | PASS |
| eigenvalue [3] | -5.830904000000000e+00 | -5.830904000000000e+00 | 2.920000000000000e-05 | 0.000000000000000e+00 | PASS |
| eigenvalue [4] | -5.830115000000000e+00 | -5.830096999999999e+00 | 2.920000000000000e-05 | -1.800000000073965e-05 | PASS |
| electrons-solvent int. energy | -2.704767199000000e+01 | -2.704767199000000e+01 | 1.350000000000000e-07 | -3.552713678800501e-15 | PASS |
| nuclei-solvent int. energy | 2.383747560000000e+01 | 2.383747560000000e+01 | 1.190000000000000e-06 | 3.552713678800501e-15 | PASS |
| molecule-solvent int. energy | -3.210196400000000e+00 | -3.210196400000000e+00 | 1.610000000000000e-06 | 0.000000000000000e+00 | PASS |
| electronic pol. charge | -7.841153280000000e+00 | -7.841153279999999e+00 | 3.920000000000000e-07 | -8.881784197001252e-16 | PASS |
| nuclear pol. charge | 6.909527200000000e+00 | 6.909527199999999e+00 | 3.450000000000000e-06 | 8.881784197001252e-16 | PASS |