Input 02-qd_2e_2d.02-td.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787642e+00 3.915739296788000e+00 1.000000000000000e-04 -3.579359031391505e-13 PASS
Energy [step 50] 3.935727829705781e+00 3.935727829706000e+00 1.000000000000000e-04 -2.193800696659309e-13 PASS
Energy [step 100] 3.935727829645008e+00 3.935727829645000e+00 1.000000000000000e-04 7.993605777301127e-15 PASS
Density matrix (Re) [step 50] 8.235000000000001e-02 8.235000000000001e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 50] 6.059000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 6.059000000000000e-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] -1.119000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 -1.119000000000000e-19 PASS
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