Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578235744472e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -4.973799150320701e-14 | PASS |
| Benzene Energy [step 20] | -3.744343275070423e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | -9.218464285254413e-07 | PASS |
| Benzene Multipoles [step 0] | -6.545147859013307e-15 | 0.000000000000000e+00 | 1.000000000000000e-10 | -6.545147859013307e-15 | PASS |
| Benzene Multipoles [step 20] | 9.088030629683506e-02 | 9.088030630912763e-02 | 1.000000000000000e-06 | -1.229256973989123e-11 | PASS |
| Tot. Maxwell energy [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 9.999999999999999e-21 | 0.000000000000000e+00 | PASS |
| Tot. Maxwell energy [step 300] | 3.018981829855247e-05 | 3.018982059021665e-05 | 5.000000000000000e-11 | -2.291664179655904e-12 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | -3.434267262151760e-04 | -3.434267262226580e-04 | 5.000000000000000e-07 | 7.481970772105218e-15 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | 2.722464902121300e-06 | 2.722462605237530e-06 | 2.000000000000000e-10 | 2.296883769895122e-12 | PASS |