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

Commits > Commit ab5faecb27d88076e64ba8608dc3fc5641398a04 > Run foss_cmake: [foss2022a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578880864101e+01 -3.744578880864112e+01 3.740000000000000e-13 1.136868377216160e-13 PASS
Benzene Energy [step 20] -3.744565857691546e+01 -3.744565857691556e+01 3.740000000000000e-13 9.237055564881302e-14 PASS
Benzene Multipoles [step 0] 9.559551550530026e-15 0.000000000000000e+00 2.540000000000000e-14 9.559551550530026e-15 PASS
Benzene Multipoles [step 20] -2.094508926210495e-02 -2.094497332627963e-02 9.000000000000000e-07 -1.159358253254028e-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] 1.401532253100736e-06 1.401527129922635e-06 6.000000000000000e-11 5.123178100378668e-12 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344673657892111e-05 9.344667210574500e-05 1.000000000000000e-07 6.447317610618498e-11 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958271198617480e-07 -2.958269117779080e-07 2.000000000000000e-10 -2.080838400226984e-13 PASS
Benzene Dipole Ex Field from Maxwell [step 13] 8.132652691096705e-06 8.132646076402673e-06 1.000000000000000e-10 6.614694032179005e-12 PASS
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