Input 02-qd_2e_2d.02-td.inp

Commits > Commit f4bc596bdcf3afff33b833944576bfd5457df1bc > Run foss-mpi-opt-full: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787640e+00 3.915739296788000e+00 1.000000000000000e-04 -3.597122599785507e-13 PASS
Energy [step 50] 3.935727829705692e+00 3.935727829706000e+00 1.000000000000000e-04 -3.077538224260934e-13 PASS
Energy [step 100] 3.935727829644958e+00 3.935727829645000e+00 1.000000000000000e-04 -4.130029651605582e-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
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