Input 02-h2o_pol_lr.01_h2o_gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.606631740000000e+01 | -1.606631740000000e+01 | 8.030000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues | -1.166422000000000e+00 | -1.166422000000000e+00 | 5.830000000000000e-06 | 0.000000000000000e+00 | PASS |
| Dipole | 3.638710000000000e-01 | 3.638710000000000e-01 | 1.820000000000000e-05 | 0.000000000000000e+00 | PASS |