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

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_omp_autotools: [foss2023a-serial]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864120e+01 -3.744578880864112e+01 3.740000000000000e-13 -8.526512829121202e-14 PASS
Benzene Energy [step 20] -3.744565857691542e+01 -3.744565857691556e+01 3.740000000000000e-13 1.350031197944190e-13 PASS
Benzene Multipoles [step 0] 1.402531684074280e-14 0.000000000000000e+00 2.540000000000000e-14 1.402531684074280e-14 PASS
Benzene Multipoles [step 20] -2.094508926168487e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.159354052412964e-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] 1.401532253053850e-06 1.401527129922635e-06 6.000000000000000e-11 5.123131214352180e-12 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344673657675730e-05 9.344667210574500e-05 1.000000000000000e-07 6.447101229614671e-11 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958271198756750e-07 -2.958269117779080e-07 2.000000000000000e-10 -2.080977670442962e-13 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132652692163059e-06 8.132646076402673e-06 1.000000000000000e-10 6.615760385673226e-12 PASS
Compare to other inputs