Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619893e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -5.151434834260726e-14 | PASS |
| Energy [step 103] | -1.351222686779604e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -2.486899575160351e-14 | PASS |
| Multipoles [step 83] | 5.517961617739427e-04 | 5.517961618275108e-04 | 1.210000000000000e-13 | -5.356815251794655e-14 | PASS |
| Multipoles [step 103] | 3.943654428909853e-03 | 3.943654428877074e-03 | 2.080000000000000e-13 | 3.277846744031976e-14 | PASS |