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

Commits > Commit af26893c7aa01c4d6db9b9440ccd945f9c92b2ee > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744464e+01 -3.744578235744385e+01 5.100000000000000e-08 -7.958078640513122e-13 PASS
Benzene Energy [step 20] -3.744565212577488e+01 -3.744565212577614e+01 5.100000000000000e-08 1.250555214937776e-12 PASS
Benzene Multipoles [step 0] -4.539712113817707e-15 0.000000000000000e+00 2.540000000000000e-14 -4.539712113817707e-15 PASS
Benzene Multipoles [step 20] -2.094508891117862e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.155848989922714e-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] 1.401527202555321e-06 1.401527129922635e-06 6.000000000000000e-11 7.263268601541699e-14 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344667517689490e-05 9.344667210574500e-05 1.000000000000000e-07 3.071149901772742e-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] 8.132646076402697e-06 8.132646076402673e-06 1.000000000000000e-10 2.371692252312041e-20 PASS
Compare to other inputs