Input 02-qd_2e_2d.02-td.inp

Commits > Commit 8520a932a983b5c1584256e5aef0dad9a7dbc2f2 > Run foss-2022a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787742e+00 3.915739296788000e+00 1.000000000000000e-04 -2.580158309228864e-13 PASS
Energy [step 50] 3.935727829705830e+00 3.935727829706000e+00 1.000000000000000e-04 -1.696420781627239e-13 PASS
Energy [step 100] 3.935727829645041e+00 3.935727829645000e+00 1.000000000000000e-04 4.085620730620576e-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