Input 29-pcm_chlorine_anion.01-ground_state-n60.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-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] | -1.715058800000000e+01 | -1.715058800000000e+01 | 8.579999999999999e-06 | 0.000000000000000e+00 | PASS |
| eigenvalue [2] | -5.580501000000000e+00 | -5.580501000000000e+00 | 2.790000000000000e-05 | 0.000000000000000e+00 | PASS |
| eigenvalue [3] | -5.575705000000000e+00 | -5.575704999999999e+00 | 5.580000000000000e-14 | -8.881784197001252e-16 | PASS |
| eigenvalue [4] | -5.574840000000000e+00 | -5.574840000000000e+00 | 2.790000000000000e-04 | 0.000000000000000e+00 | PASS |
| electrons-solvent int. energy | -2.707762702000000e+01 | -2.707762702000000e+01 | 1.350000000000000e-07 | 0.000000000000000e+00 | PASS |
| nuclei-solvent int. energy | 2.386158233000000e+01 | 2.386158233000000e+01 | 1.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| molecule-solvent int. energy | -3.216044690000000e+00 | -3.216044690000000e+00 | 1.610000000000000e-07 | 0.000000000000000e+00 | PASS |
| electronic pol. charge | -7.841557280000000e+00 | -7.841557280000000e+00 | 3.920000000000000e-07 | 0.000000000000000e+00 | PASS |
| nuclear pol. charge | 6.909971290000000e+00 | 6.909971290000000e+00 | 3.450000000000000e-07 | 0.000000000000000e+00 | PASS |