Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run foss-min-parallel-zen4: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864114e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -6.451196469470233e-06 | PASS |
| Benzene Energy [step 20] | -3.744341454491951e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | 1.728393829125707e-05 | PASS |
| Benzene Multipoles [step 0] | -2.829038268731026e-15 | 0.000000000000000e+00 | 1.000000000000000e-10 | -2.829038268731026e-15 | PASS |
| Benzene Multipoles [step 20] | 9.086273319687134e-02 | 9.086271425086069e-02 | 1.000000000000000e-06 | 1.894601064922341e-08 | PASS |
| Maxwell dipole field [step 10] | 1.999417899976524e-02 | 1.999417059584510e-02 | 1.000000000000000e-08 | 8.403920132710185e-09 | PASS |