Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864125e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -6.451196583157071e-06 | PASS |
| Benzene Energy [step 20] | -3.744341454491975e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | 1.728393804967254e-05 | PASS |
| Benzene Multipoles [step 0] | -1.273067220928962e-14 | 0.000000000000000e+00 | 1.000000000000000e-10 | -1.273067220928962e-14 | PASS |
| Benzene Multipoles [step 20] | 9.086273319686144e-02 | 9.086271425086069e-02 | 1.000000000000000e-06 | 1.894600075436070e-08 | PASS |
| Maxwell dipole field [step 10] | 1.999417899975541e-02 | 1.999417059584510e-02 | 1.000000000000000e-08 | 8.403910303766970e-09 | PASS |