Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp

Commits > Commit b1773e3237a9e3fe1d68ecd7146c17ebbd95a961 > Run GCI_foss_mpi_omp_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864117e+01 -3.744578235744467e+01 1.000000000000000e-04 -6.451196497891942e-06 PASS
Benzene Energy [step 20] -3.744341454491951e+01 -3.744343182885780e+01 3.000000000000000e-03 1.728393828415165e-05 PASS
Benzene Multipoles [step 0] 1.064485585861505e-14 0.000000000000000e+00 1.000000000000000e-10 1.064485585861505e-14 PASS
Benzene Multipoles [step 20] 9.086273319688527e-02 9.086271425086069e-02 1.000000000000000e-06 1.894602458252237e-08 PASS
Maxwell dipole field [step 10] 1.999417899977929e-02 1.999417059584510e-02 1.000000000000000e-08 8.403934183970341e-09 PASS
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