Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit 584f61e8603689505e758f366f49c21c2e481def >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128237e+02 | -3.184216450128310e+02 | 1.570000000000000e-11 | 7.332801033044234e-12 | PASS |
| Energy [step 20] | -3.184094654954899e+02 | -3.184094654954693e+02 | 5.150000000000000e-11 | -2.063416104647331e-11 | PASS |
| Multipoles [step 0] | -1.212102933400280e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | -5.823051740583892e-07 | PASS |
| Multipoles [step 20] | -2.020308746471962e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | -1.825599423632696e-06 | FAIL |