Input 30-local_multipoles.01-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.190375904600000e+02 | -2.190375904600000e+02 | 1.100000000000000e-07 | 0.000000000000000e+00 | PASS |
| Partial charge 1 | 4.258000000000000e+00 | 4.274000000000000e+00 | 2.140000000000000e-02 | -1.600000000000001e-02 | PASS |
| Partial charge 2 | 9.350000000000001e-01 | 9.320000000000001e-01 | 4.660000000000000e-02 | 3.000000000000003e-03 | PASS |