Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864101e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -6.451196334467113e-06 | PASS |
| Benzene Energy [step 20] | -3.744341454491948e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | 1.728393831257335e-05 | PASS |
| Benzene Multipoles [step 0] | 9.559551550530026e-15 | 0.000000000000000e+00 | 1.000000000000000e-10 | 9.559551550530026e-15 | PASS |
| Benzene Multipoles [step 20] | 9.086273319688490e-02 | 9.086271425086069e-02 | 1.000000000000000e-06 | 1.894602420782210e-08 | PASS |
| Maxwell dipole field [step 10] | 1.999417899977747e-02 | 1.999417059584510e-02 | 1.000000000000000e-08 | 8.403932365980138e-09 | PASS |