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

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744480e+01 -3.744578235744385e+01 5.100000000000000e-08 -9.521272659185342e-13 PASS
Benzene Energy [step 20] -3.744565212577469e+01 -3.744565212577614e+01 5.100000000000000e-08 1.442401753593003e-12 PASS
Benzene Multipoles [step 0] 9.350211227161867e-16 0.000000000000000e+00 2.540000000000000e-14 9.350211227161867e-16 PASS
Benzene Multipoles [step 20] -2.094508891117295e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155848933197257e-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] 1.401527202555344e-06 1.401527129922635e-06 6.000000000000000e-11 7.263270846179009e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517817600e-05 9.344667210574500e-05 1.000000000000000e-07 3.072430995059751e-12 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958268626920800e-07 -2.958269117779080e-07 2.000000000000000e-10 4.908582796164966e-14 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132646076402656e-06 8.132646076402673e-06 1.000000000000000e-10 -1.694065894508601e-20 PASS
Compare to other inputs