Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864101e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -6.451196341572540e-06 | PASS |
| Benzene Energy [step 20] | -3.744341454491951e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | 1.728393829125707e-05 | PASS |
| Benzene Multipoles [step 0] | 4.385148508495203e-15 | 0.000000000000000e+00 | 1.000000000000000e-10 | 4.385148508495203e-15 | PASS |
| Benzene Multipoles [step 20] | 9.086273319687756e-02 | 9.086271425086069e-02 | 1.000000000000000e-06 | 1.894601686647235e-08 | PASS |
| Maxwell dipole field [step 10] | 1.999417899977084e-02 | 1.999417059584510e-02 | 1.000000000000000e-08 | 8.403925739336460e-09 | PASS |