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

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744503e+01 -3.744578235744467e+01 1.000000000000000e-04 -3.552713678800501e-13 PASS
Benzene Energy [step 20] -3.744340809476226e+01 -3.744343182885780e+01 3.000000000000000e-03 2.373409553513284e-05 PASS
Benzene Multipoles [step 0] -8.678914010852810e-15 0.000000000000000e+00 1.000000000000000e-10 -8.678914010852810e-15 PASS
Benzene Multipoles [step 20] 9.086273215005417e-02 9.086271425086069e-02 1.000000000000000e-06 1.789919347461311e-08 PASS
Maxwell dipole field [step 10] 1.999417102692989e-02 1.999417059584510e-02 1.000000000000000e-08 4.310847824540165e-10 PASS
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