Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit 94d58911903c32860449c62a795f2d74d19217f9 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128263e+02 | -3.184216450128310e+02 | 1.570000000000000e-11 | 4.718003765447065e-12 | PASS |
| Energy [step 20] | -3.184094654954766e+02 | -3.184094654954693e+02 | 5.150000000000000e-11 | -7.332801033044234e-12 | PASS |
| Multipoles [step 0] | -1.206891599536311e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.629028689910825e-06 | PASS |
| Multipoles [step 20] | -2.020306514829228e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 4.060433100860905e-07 | PASS |