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

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_foss-2023a_serial_debug

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744460e+01 -3.744578235744385e+01 5.100000000000000e-08 -7.531752999057062e-13 PASS
Benzene Energy [step 20] -3.744565212577480e+01 -3.744565212577614e+01 5.100000000000000e-08 1.335820343228988e-12 PASS
Benzene Multipoles [step 0] 7.659138334358420e-15 0.000000000000000e+00 2.540000000000000e-14 7.659138334358420e-15 PASS
Benzene Multipoles [step 20] -2.094508891116567e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155848860408260e-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] 1.401527202555347e-06 1.401527129922635e-06 6.000000000000000e-11 7.263271227343836e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517775350e-05 9.344667210574500e-05 1.000000000000000e-07 3.072008495025660e-12 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958268626920830e-07 -2.958269117779080e-07 2.000000000000000e-10 4.908582494409479e-14 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132646076402639e-06 8.132646076402673e-06 1.000000000000000e-10 -3.388131789017201e-20 PASS
Compare to other inputs