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

Commits > Commit 1f10c93c74388b17aea6526c581521be8cd6aa14 > Run spack_intel-2022a_impi_omp

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744503e+01 -3.744578235744385e+01 5.100000000000000e-08 -1.179500941361766e-12 PASS
Benzene Energy [step 20] -3.744565212577498e+01 -3.744565212577614e+01 5.100000000000000e-08 1.151079231931362e-12 PASS
Benzene Multipoles [step 0] -8.678914010852810e-15 0.000000000000000e+00 2.540000000000000e-14 -8.678914010852810e-15 PASS
Benzene Multipoles [step 20] -2.094508891118340e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155849037731693e-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] 1.401527202555353e-06 1.401527129922635e-06 6.000000000000000e-11 7.263271735563604e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517742280e-05 9.344667210574500e-05 1.000000000000000e-07 3.071677799810525e-12 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958268626920720e-07 -2.958269117779080e-07 2.000000000000000e-10 4.908583595552310e-14 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132646076402824e-06 8.132646076402673e-06 1.000000000000000e-10 1.507718646112655e-19 PASS
Compare to other inputs