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

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744473e+01 -3.744578235744385e+01 5.100000000000000e-08 -8.810729923425242e-13 PASS
Benzene Energy [step 20] -3.744565212577464e+01 -3.744565212577614e+01 5.100000000000000e-08 1.492139745096210e-12 PASS
Benzene Multipoles [step 0] 8.654939110270343e-15 0.000000000000000e+00 2.540000000000000e-14 8.654939110270343e-15 PASS
Benzene Multipoles [step 20] -2.094508891116468e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155848850485641e-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] 1.401527202555324e-06 1.401527129922635e-06 6.000000000000000e-11 7.263268855651583e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517678450e-05 9.344667210574500e-05 1.000000000000000e-07 3.071039502886529e-12 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958268626920760e-07 -2.958269117779080e-07 2.000000000000000e-10 4.908583193211660e-14 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132646076402721e-06 8.132646076402673e-06 1.000000000000000e-10 4.743384504624082e-20 PASS
Compare to other inputs