Input 29-pcm_chlorine_anion.04-ground_state-n240.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
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] | -1.738129500000000e+01 | -1.738129500000000e+01 | 1.740000000000000e-13 | -3.552713678800501e-15 | PASS |
| eigenvalue [2] | -5.837069000000000e+00 | -5.837069000000001e+00 | 2.920000000000000e-05 | 8.881784197001252e-16 | PASS |
| eigenvalue [3] | -5.835294000000000e+00 | -5.835293999999999e+00 | 5.840000000000000e-14 | -8.881784197001252e-16 | PASS |
| eigenvalue [4] | -5.834506000000000e+00 | -5.834506000000000e+00 | 2.920000000000000e-07 | 0.000000000000000e+00 | PASS |
| electrons-solvent int. energy | -2.705057140000000e+01 | -2.705057140000000e+01 | 1.350000000000000e-06 | 3.552713678800501e-15 | PASS |
| nuclei-solvent int. energy | 2.383975967000000e+01 | 2.383975967000000e+01 | 1.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| molecule-solvent int. energy | -3.210811730000000e+00 | -3.210811730000000e+00 | 3.210000000000000e-14 | 0.000000000000000e+00 | PASS |
| electronic pol. charge | -7.840514180000000e+00 | -7.840514180000000e+00 | 7.840000000000000e-14 | -8.881784197001252e-16 | PASS |
| nuclear pol. charge | 6.909527200000000e+00 | 6.909527199999999e+00 | 3.450000000000000e-06 | 8.881784197001252e-16 | PASS |