Input 02-qd_2e_2d.02-td.inp

Commits > Commit b08cdf9f90eeeab45fcb6d927fb00af611869fe1 > Run foss-parallel-zen4: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787739e+00 3.915739296788000e+00 1.000000000000000e-04 -2.606803661819868e-13 PASS
Energy [step 50] 3.935727829705766e+00 3.935727829706000e+00 1.000000000000000e-04 -2.335909243811329e-13 PASS
Energy [step 100] 3.935727829644957e+00 3.935727829645000e+00 1.000000000000000e-04 -4.263256414560601e-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] -3.404000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 -3.404000000000000e-19 PASS
Density matrix (Re) [step 100] 8.223000000000000e-02 8.223000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 100] 4.727000000000000e-20 0.000000000000000e+00 1.000000000000000e-04 4.727000000000000e-20 PASS
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