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

Commits > Commit 584f61e8603689505e758f366f49c21c2e481def > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864124e+01 -3.744578235744467e+01 1.000000000000000e-04 -6.451196568946216e-06 PASS
Benzene Energy [step 20] -3.744341454491963e+01 -3.744343182885780e+01 3.000000000000000e-03 1.728393816335938e-05 PASS
Benzene Multipoles [step 0] -1.159657467798307e-14 0.000000000000000e+00 1.000000000000000e-10 -1.159657467798307e-14 PASS
Benzene Multipoles [step 20] 9.086273319686333e-02 9.086271425086069e-02 1.000000000000000e-06 1.894600264173985e-08 PASS
Maxwell dipole field [step 10] 1.999417899975594e-02 1.999417059584510e-02 1.000000000000000e-08 8.403910838061801e-09 PASS
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