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

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run intel-2022a_impi

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744461e+01 -3.744578235744385e+01 5.100000000000000e-08 -7.673861546209082e-13 PASS
Benzene Energy [step 20] -3.744565212577483e+01 -3.744565212577614e+01 5.100000000000000e-08 1.307398633798584e-12 PASS
Benzene Multipoles [step 0] -5.418728769161580e-15 0.000000000000000e+00 2.540000000000000e-14 -5.418728769161580e-15 PASS
Benzene Multipoles [step 20] -2.094508891117841e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155848987875741e-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] 1.401527202555365e-06 1.401527129922635e-06 6.000000000000000e-11 7.263273027288848e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517788720e-05 9.344667210574500e-05 1.000000000000000e-07 3.072142204258582e-12 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958268626920790e-07 -2.958269117779080e-07 2.000000000000000e-10 4.908582896750129e-14 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132646076402729e-06 8.132646076402673e-06 1.000000000000000e-10 5.590417451878382e-20 PASS
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