Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128249e+02 | -3.184216450128310e+02 | 8.130000000000000e-12 | 6.082245818106458e-12 | PASS |
| Energy [step 20] | -3.184094654954758e+02 | -3.184094654954693e+02 | 3.380000000000000e-11 | -6.536993168992922e-12 | PASS |
| Multipoles [step 0] | -1.206996878227937e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.523749998285248e-06 | PASS |
| Multipoles [step 20] | -2.020306560771413e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 3.601011253628883e-07 | PASS |