Input 07-casida-photons.01-gs.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
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 | -1.283000240000000e+00 | -1.283000280000000e+00 | 1.000000000000000e-04 | 3.999999997894577e-08 | PASS |
| HOMO | -2.436470000000000e-01 | -2.436470000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| LUMO | 1.899930000000000e-01 | 1.899930000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| State 27 | 3.555030000000000e-01 | 3.555030000000000e-01 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |