Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619890e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -1.953992523340276e-14 | PASS |
| Energy [step 103] | -1.351222686779613e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -1.065814103640150e-13 | PASS |
| Multipoles [step 83] | 5.517961617531895e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | -1.049823205798162e-13 | PASS |
| Multipoles [step 103] | 3.943654428716353e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.804710894615091e-13 | PASS |