Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619875e+01 | -1.351221987619888e+01 | 2.640000000000000e-13 | 1.314504061156185e-13 | PASS |
| Energy [step 103] | -1.351222686779594e+01 | -1.351222686779602e+01 | 2.760000000000000e-13 | 7.815970093361102e-14 | PASS |
| Multipoles [step 83] | 5.517961618063907e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | -5.178117049725595e-14 | PASS |
| Multipoles [step 103] | 3.943654428719201e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.776226735139552e-13 | PASS |