Input 02-qd_2e_2d.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2023a_serial_min

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787646e+00 3.915739296788000e+00 1.000000000000000e-04 -3.534950110406498e-13 PASS
Energy [step 50] 3.935727829705783e+00 3.935727829706000e+00 1.000000000000000e-04 -2.171596236166806e-13 PASS
Energy [step 100] 3.935727829645005e+00 3.935727829645000e+00 1.000000000000000e-04 5.329070518200751e-15 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