Input 29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 2.000000000000000e+00 | 0.000000000000000e+00 | PASS |
| eigenvalue [1] | -1.720180800000000e+01 | -1.720180800000000e+01 | 8.600000000000001e-06 | 0.000000000000000e+00 | PASS |
| eigenvalue [2] | -5.618011000000000e+00 | -5.618011000000001e+00 | 2.810000000000000e-05 | 8.881784197001252e-16 | PASS |
| eigenvalue [3] | -5.612900000000000e+00 | -5.612900000000000e+00 | 2.810000000000000e-04 | 0.000000000000000e+00 | PASS |
| eigenvalue [4] | -5.612521000000000e+00 | -5.612521000000000e+00 | 2.810000000000000e-05 | 0.000000000000000e+00 | PASS |
| electrons-solvent int. energy | -2.707580917000000e+01 | -2.707580917000000e+01 | 1.350000000000000e-07 | 0.000000000000000e+00 | PASS |
| nuclei-solvent int. energy | 2.386015047000000e+01 | 2.386015047000000e+01 | 1.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| molecule-solvent int. energy | -3.215658700000000e+00 | -3.215658700000000e+00 | 1.610000000000000e-06 | -4.440892098500626e-16 | PASS |
| electronic pol. charge | -7.841996660000000e+00 | -7.841996660000000e+00 | 3.920000000000000e-07 | 0.000000000000000e+00 | PASS |
| nuclear pol. charge | 6.909971290000000e+00 | 6.909971290000000e+00 | 3.450000000000000e-07 | 0.000000000000000e+00 | PASS |