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

Commits > Commit dd0acda4415b0ab64c529ca4a26922f9782edb94 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864102e+01 -3.744578880864112e+01 3.740000000000000e-13 9.947598300641403e-14 PASS
Benzene Energy [step 20] -3.744565857691536e+01 -3.744565857691556e+01 3.740000000000000e-13 1.918465386552271e-13 PASS
Benzene Multipoles [step 0] 5.978209147554571e-15 0.000000000000000e+00 2.540000000000000e-14 5.978209147554571e-15 PASS
Benzene Multipoles [step 20] -2.094508926169328e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.159354136512358e-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] 1.401532253053751e-06 1.401527129922635e-06 6.000000000000000e-11 5.123131115461084e-12 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344673657620830e-05 9.344667210574500e-05 1.000000000000000e-07 6.447046329682415e-11 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958271198756700e-07 -2.958269117779080e-07 2.000000000000000e-10 -2.080977620679777e-13 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132652692163101e-06 8.132646076402673e-06 1.000000000000000e-10 6.615760428024873e-12 PASS
Compare to other inputs