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

Commits > Commit b7dcc99023940be2b83de00317ffa33e598f3f55 > Run foss_opt_autotools: [foss2023a-serial]

Matches

Name Value Reference Precision Difference Status
Benzene Multipoles [step 0] 6.887881240594797e-15 0.000000000000000e+00 2.540000000000000e-14 6.887881240594797e-15 PASS
Benzene Energy [step 0] -3.744578880864105e+01 -3.744578880864112e+01 3.740000000000000e-13 6.394884621840902e-14 PASS
Benzene Energy [step 20] -3.744565861329850e+01 -3.744565861329850e+01 1.870000000000000e-12 0.000000000000000e+00 PASS
Benzene Multipoles [step 20] -2.094497201627060e-02 -2.094497201627490e-02 1.360000000000000e-14 4.305583667374435e-15 PASS
Tot. Maxwell energy [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-12 0.000000000000000e+00 PASS
Tot. Maxwell energy [step 300] 1.401555572859909e-06 1.401555572859944e-06 8.539999999999999e-20 -3.536362554786704e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344499835400970e-05 9.344499835338481e-05 1.000000000000000e-14 6.248934746391765e-16 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958137034434890e-07 -2.958134462431620e-07 8.479999999999999e-12 -2.572003270300882e-13 PASS
Dipolar field [step 20] 1.022777796357354e-07 1.022778092351507e-07 1.000000000000000e-12 -2.959941529200423e-14 PASS
Compare to other inputs