Input 29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp
Commits >
Commit db5a37a45dcf968be97880dd1f5766f32ce63f3a >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e+00 | 0.000000000000000e+00 | PASS |
| eigenvalue [1] | -1.718920900000000e+01 | -1.718920900000000e+01 | 1.720000000000000e-13 | -3.552713678800501e-15 | PASS |
| eigenvalue [2] | -5.622284000000000e+00 | -5.622284000000000e+00 | 2.810000000000000e-07 | 0.000000000000000e+00 | PASS |
| eigenvalue [3] | -5.617175000000000e+00 | -5.617175000000000e+00 | 2.810000000000000e-05 | 0.000000000000000e+00 | PASS |
| eigenvalue [4] | -5.616796000000000e+00 | -5.616795999999999e+00 | 5.620000000000000e-14 | -8.881784197001252e-16 | PASS |
| electrons-solvent int. energy | -2.707880024000000e+01 | -2.707880024000000e+01 | 1.350000000000000e-07 | 0.000000000000000e+00 | PASS |
| nuclei-solvent int. energy | 2.386250648000000e+01 | 2.386250648000000e+01 | 1.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| molecule-solvent int. energy | -3.216293760000000e+00 | -3.216293760000000e+00 | 1.610000000000000e-07 | 0.000000000000000e+00 | PASS |
| electronic pol. charge | -7.841600340000000e+00 | -7.841600340000000e+00 | 7.840000000000000e-14 | 0.000000000000000e+00 | PASS |
| nuclear pol. charge | 6.909971290000000e+00 | 6.909971290000000e+00 | 3.450000000000000e-07 | 0.000000000000000e+00 | PASS |