Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run spack_foss-2022a_serial_debug

Matches

Name Value Reference Precision Difference Status
Benzene Energy [step 0] -3.744578235744460e+01 -3.744578235744467e+01 1.000000000000000e-04 7.105427357601002e-14 PASS
Benzene Energy [step 20] -3.744343275070399e+01 -3.744343182885780e+01 3.000000000000000e-03 -9.218461940463385e-07 PASS
Benzene Multipoles [step 0] 7.659138334358420e-15 0.000000000000000e+00 1.000000000000000e-10 7.659138334358420e-15 PASS
Benzene Multipoles [step 20] 9.088030629684950e-02 9.088030630912763e-02 1.000000000000000e-06 -1.227813684057111e-11 PASS
Tot. Maxwell energy [step 0] 0.000000000000000e+00 0.000000000000000e+00 9.999999999999999e-21 0.000000000000000e+00 PASS
Tot. Maxwell energy [step 300] 3.018981829855291e-05 3.018982059021665e-05 5.000000000000000e-11 -2.291663735810639e-12 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] -3.434267262139110e-04 -3.434267262226580e-04 5.000000000000000e-07 8.747017866961304e-15 PASS
By (x= 0,y= 0,z=3.02) [step 400] 2.722464902121260e-06 2.722462605237530e-06 2.000000000000000e-10 2.296883730084574e-12 PASS
Compare to other inputs