Input 01-casida.01-gs.inp
Commits >
Commit 6e9e1a4536d8fe2a292bd24d601ed608cb4be1e6 >
Run foss_cuda_mpi_omp_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 | -1.997082522000000e+01 | -1.997082522000000e+01 | 9.990000000000000e-08 | 0.000000000000000e+00 | PASS |
| HOMO-1 | -4.412120000000000e-01 | -4.412100000000000e-01 | 2.210000000000000e-04 | -2.000000000002000e-06 | PASS |
| HOMO | -3.881860000000000e-01 | -3.881840000000000e-01 | 1.940000000000000e-05 | -2.000000000002000e-06 | PASS |