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

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744483e+01 -3.744578235744467e+01 1.000000000000000e-04 -1.563194018672220e-13 PASS
Benzene Energy [step 20] -3.744340809476212e+01 -3.744343182885780e+01 3.000000000000000e-03 2.373409567724138e-05 PASS
Benzene Multipoles [step 0] 1.174770128540850e-14 0.000000000000000e+00 1.000000000000000e-10 1.174770128540850e-14 PASS
Benzene Multipoles [step 20] 9.086273215007516e-02 9.086271425086069e-02 1.000000000000000e-06 1.789921447170606e-08 PASS
Maxwell dipole field [step 10] 1.999417102695000e-02 1.999417059584510e-02 1.000000000000000e-08 4.311048983074439e-10 PASS
Compare to other inputs