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

Commits > Commit 2cbd57b62c972cb2ebea8f328fb20b62d521e0ac > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744475e+01 -3.744578235744385e+01 5.100000000000000e-08 -9.023892744153272e-13 PASS
Benzene Energy [step 20] -3.744565212577480e+01 -3.744565212577614e+01 5.100000000000000e-08 1.335820343228988e-12 PASS
Benzene Multipoles [step 0] 1.713212767803238e-14 0.000000000000000e+00 2.540000000000000e-14 1.713212767803238e-14 PASS
Benzene Multipoles [step 20] -2.094508891115661e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155848769821000e-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] 1.401527202555340e-06 1.401527129922635e-06 6.000000000000000e-11 7.263270528541654e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517765640e-05 9.344667210574500e-05 1.000000000000000e-07 3.071911404721114e-12 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958268626920870e-07 -2.958269117779080e-07 2.000000000000000e-10 4.908582097362785e-14 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132646076402807e-06 8.132646076402673e-06 1.000000000000000e-10 1.338312056661795e-19 PASS
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