Input 02-qd_2e_2d.02-td.inp

Commits > Commit d89ed1adec8f63937926022ba961c15ddb98b66b > Run foss-ppc: [foss2022a-serial]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787645e+00 3.915739296788000e+00 1.000000000000000e-04 -3.552713678800501e-13 PASS
Energy [step 50] 3.935727829705701e+00 3.935727829706000e+00 1.000000000000000e-04 -2.993161274389422e-13 PASS
Energy [step 100] 3.935727829644946e+00 3.935727829645000e+00 1.000000000000000e-04 -5.373479439185758e-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] 4.152000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 4.152000000000000e-19 PASS
Density matrix (Re) [step 100] 8.223000000000000e-02 8.223000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 100] -9.567000000000000e-20 0.000000000000000e+00 1.000000000000000e-04 -9.567000000000000e-20 PASS
Compare to other inputs