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

Commits > Commit e0b7240ece6c1278a2610f2d337090ca4d2c526d > Run spack_foss-2023a_mpi_debug

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744484e+01 -3.744578235744385e+01 5.100000000000000e-08 -9.947598300641403e-13 PASS
Benzene Energy [step 20] -3.744565212577479e+01 -3.744565212577614e+01 5.100000000000000e-08 1.350031197944190e-12 PASS
Benzene Multipoles [step 0] 3.013331882784653e-15 0.000000000000000e+00 2.540000000000000e-14 3.013331882784653e-15 PASS
Benzene Multipoles [step 20] -2.094508891117046e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155848908321322e-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] 1.401527202555254e-06 1.401527129922635e-06 6.000000000000000e-11 7.263261846453945e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517698360e-05 9.344667210574500e-05 1.000000000000000e-07 3.071238603062978e-12 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958268626920730e-07 -2.958269117779080e-07 2.000000000000000e-10 4.908583494967148e-14 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132646076402746e-06 8.132646076402673e-06 1.000000000000000e-10 7.284483346386983e-20 PASS
Compare to other inputs