Input 02-qd_2e_2d.02-td.inp

Commits > Commit b08cdf9f90eeeab45fcb6d927fb00af611869fe1 > Run foss-min-parallel: [foss2023b-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787708e+00 3.915739296788000e+00 1.000000000000000e-04 -2.917666108714911e-13 PASS
Energy [step 50] 3.935727829705773e+00 3.935727829706000e+00 1.000000000000000e-04 -2.273736754432321e-13 PASS
Energy [step 100] 3.935727829644950e+00 3.935727829645000e+00 1.000000000000000e-04 -4.929390229335695e-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