Input 02-qd_2e_2d.02-td.inp

Commits > Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b > Run foss_cmake: [foss2023a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787654e+00 3.915739296788000e+00 1.000000000000000e-04 -3.459454944731988e-13 PASS
Energy [step 50] 3.935727829705717e+00 3.935727829706000e+00 1.000000000000000e-04 -2.833289158843399e-13 PASS
Energy [step 100] 3.935727829644960e+00 3.935727829645000e+00 1.000000000000000e-04 -3.952393967665557e-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