Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_ppc_autotools: [foss2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864115e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -6.451196476575660e-06 | PASS |
| Benzene Energy [step 20] | -3.744341454491963e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | 1.728393816335938e-05 | PASS |
| Benzene Multipoles [step 0] | -7.174657253009115e-15 | 0.000000000000000e+00 | 1.000000000000000e-10 | -7.174657253009115e-15 | PASS |
| Benzene Multipoles [step 20] | 9.086273319686725e-02 | 9.086271425086069e-02 | 1.000000000000000e-06 | 1.894600655527601e-08 | PASS |
| Maxwell dipole field [step 10] | 1.999417899976067e-02 | 1.999417059584510e-02 | 1.000000000000000e-08 | 8.403915570387444e-09 | PASS |