Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128271e+02 | -3.184216450128310e+02 | 8.130000000000000e-12 | 3.922195901395753e-12 | PASS |
| Energy [step 20] | -3.184094654954775e+02 | -3.184094654954693e+02 | 3.380000000000000e-11 | -8.242295734817162e-12 | PASS |
| Multipoles [step 0] | -1.206881494307602e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.639133918620192e-06 | PASS |
| Multipoles [step 20] | -2.020306510482160e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 4.103903776808693e-07 | PASS |