Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp

Commits > Commit 15b914f6cf8a906b04634cf1151edac44a3f54fa > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744464e+01 -3.744578235744385e+01 3.740000000000000e-12 -7.958078640513122e-13 PASS
Benzene Energy [step 20] -3.744565216215797e+01 -3.744565216215793e+01 3.740000000000000e-12 -3.552713678800501e-14 PASS
Benzene Multipoles [step 0] -4.539712113817707e-15 0.000000000000000e+00 2.540000000000000e-14 -4.539712113817707e-15 PASS
Benzene Multipoles [step 20] -2.094497166581759e-02 -2.094497166579790e-02 1.000000000000000e-12 -1.969258089928871e-14 PASS
Dipolar field [step 20] 1.022778092351514e-07 1.022778092351507e-07 1.000000000000000e-12 6.485096002415737e-22 PASS
Tot. Maxwell energy [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Tot. Maxwell energy [step 300] 1.401550522265255e-06 1.401550522265254e-06 1.000000000000000e-12 4.235164736271502e-22 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344493696185049e-05 9.344493696214700e-05 8.479999999999999e-12 -2.965021891204733e-16 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958134462431520e-07 -2.958134462431620e-07 8.479999999999999e-12 1.000557668944142e-20 PASS
Compare to other inputs