Input 12-tddft-currents-to-maxwell.02-benzene-mxll-td-length-gauge.inp

Commits > Commit 15b914f6cf8a906b04634cf1151edac44a3f54fa > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744486e+01 -3.744578235744385e+01 5.100000000000000e-08 -1.008970684779342e-12 PASS
Benzene Energy [step 20] -3.744565212577477e+01 -3.744565212577614e+01 5.100000000000000e-08 1.364242052659392e-12 PASS
Benzene Multipoles [step 0] 4.211805497577813e-15 0.000000000000000e+00 2.540000000000000e-14 4.211805497577813e-15 PASS
Benzene Multipoles [step 20] -2.094508891116899e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155848893610867e-07 PASS
Tot. Maxwell energy [step 0] 0.000000000000000e+00 0.000000000000000e+00 9.999999999999999e-21 0.000000000000000e+00 PASS
Tot. Maxwell energy [step 300] 1.401527202555270e-06 1.401527129922635e-06 6.000000000000000e-11 7.263263455816545e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517725540e-05 9.344667210574500e-05 1.000000000000000e-07 3.071510398995093e-12 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958268626920810e-07 -2.958269117779080e-07 2.000000000000000e-10 4.908582695579804e-14 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132646076402834e-06 8.132646076402673e-06 1.000000000000000e-10 1.609362599783171e-19 PASS
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