Input 02-qd_2e_2d.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2023a_mpi

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787677e+00 3.915739296788000e+00 1.000000000000000e-04 -3.228528555609955e-13 PASS
Energy [step 50] 3.935727829705796e+00 3.935727829706000e+00 1.000000000000000e-04 -2.042810365310288e-13 PASS
Energy [step 100] 3.935727829645043e+00 3.935727829645000e+00 1.000000000000000e-04 4.352074256530614e-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