Input 02-qd_2e_2d.02-td.inp

Commits > Commit efc44ae2259e56922145db535c825ce53e4127cb > Run foss_cmake: [foss2022a-serial, foss-min]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787645e+00 3.915739296788000e+00 1.000000000000000e-04 -3.552713678800501e-13 PASS
Energy [step 50] 3.935727829705702e+00 3.935727829706000e+00 1.000000000000000e-04 -2.979838598093920e-13 PASS
Energy [step 100] 3.935727829644942e+00 3.935727829645000e+00 1.000000000000000e-04 -5.773159728050814e-14 PASS
Density matrix (Re) [step 50] 8.235000000000001e-02 8.235000000000001e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 50] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Re) [step 100] 8.223000000000000e-02 8.223000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 100] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs