Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 584f61e8603689505e758f366f49c21c2e481def >
Run foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619896e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -7.815970093361102e-14 | PASS |
| Energy [step 103] | -1.351222686779605e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -2.664535259100376e-14 | PASS |
| Multipoles [step 83] | 5.517961619224864e-04 | 5.517961618275108e-04 | 1.210000000000000e-13 | 9.497556820864395e-14 | PASS |
| Multipoles [step 103] | 3.943654429062202e-03 | 3.943654428877074e-03 | 2.080000000000000e-13 | 1.851279546327689e-13 | PASS |