Input 02-qd_2e_2d.02-td.inp

Commits > Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 > Run intel_omp_autotools: [intel2023a-serial]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787675e+00 3.915739296788000e+00 1.000000000000000e-04 -3.250733016102458e-13 PASS
Energy [step 50] 3.935727829705721e+00 3.935727829706000e+00 1.000000000000000e-04 -2.788880237858393e-13 PASS
Energy [step 100] 3.935727829644954e+00 3.935727829645000e+00 1.000000000000000e-04 -4.529709940470639e-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