Input 02-h2o_pol_lr.01_h2o_gs.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
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 | -1.606669135000000e+01 | -1.606669135000000e+01 | 8.030000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues | -1.167471000000000e+00 | -1.167471000000000e+00 | 5.840000000000000e-06 | 2.220446049250313e-16 | PASS |
| Dipole | 3.661240000000000e-01 | 3.661240000000000e-01 | 1.830000000000000e-05 | 0.000000000000000e+00 | PASS |