Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Commits >
Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864097e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -6.451196298939976e-06 | PASS |
| Benzene Energy [step 20] | -3.744341454491952e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | 1.728393827704622e-05 | PASS |
| Benzene Multipoles [step 0] | 1.111003115582031e-14 | 0.000000000000000e+00 | 1.000000000000000e-10 | 1.111003115582031e-14 | PASS |
| Benzene Multipoles [step 20] | 9.086273319688451e-02 | 9.086271425086069e-02 | 1.000000000000000e-06 | 1.894602381924404e-08 | PASS |
| Maxwell dipole field [step 10] | 1.999417899977866e-02 | 1.999417059584510e-02 | 1.000000000000000e-08 | 8.403933559469889e-09 | PASS |