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

Commits > Commit 7a2379c5947d58fb2522a5e1a0c4903dfa35a523 > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744483e+01 -3.744578235744385e+01 5.100000000000000e-08 -9.805489753489383e-13 PASS
Benzene Energy [step 20] -3.744565212577470e+01 -3.744565212577614e+01 5.100000000000000e-08 1.435296326235402e-12 PASS
Benzene Multipoles [step 0] 1.174770128540850e-14 0.000000000000000e+00 2.540000000000000e-14 1.174770128540850e-14 PASS
Benzene Multipoles [step 20] -2.094508891116218e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155848825575012e-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] 1.401527202555398e-06 1.401527129922635e-06 6.000000000000000e-11 7.263276267189872e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517790030e-05 9.344667210574500e-05 1.000000000000000e-07 3.072155295999815e-12 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958268626920850e-07 -2.958269117779080e-07 2.000000000000000e-10 4.908582293239154e-14 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132646076402678e-06 8.132646076402673e-06 1.000000000000000e-10 5.082197683525802e-21 PASS
Compare to other inputs