Input 02-qd_2e_2d.02-td.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787679e+00 3.915739296788000e+00 1.000000000000000e-04 -3.210764987215953e-13 PASS
Energy [step 50] 3.935727829705800e+00 3.935727829706000e+00 1.000000000000000e-04 -1.998401444325282e-13 PASS
Energy [step 100] 3.935727829645042e+00 3.935727829645000e+00 1.000000000000000e-04 4.218847493575595e-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