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

Commits > Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 > Run foss_cmake: [foss2023a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864100e+01 -3.744578235744467e+01 1.000000000000000e-04 -6.451196327361686e-06 PASS
Benzene Energy [step 20] -3.744341454491950e+01 -3.744343182885780e+01 3.000000000000000e-03 1.728393829836250e-05 PASS
Benzene Multipoles [step 0] -3.842122168190644e-15 0.000000000000000e+00 1.000000000000000e-10 -3.842122168190644e-15 PASS
Benzene Multipoles [step 20] 9.086273319687183e-02 9.086271425086069e-02 1.000000000000000e-06 1.894601113494598e-08 PASS
Maxwell dipole field [step 10] 1.999417899976387e-02 1.999417059584510e-02 1.000000000000000e-08 8.403918765748086e-09 PASS
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