Input 02-qd_2e_2d.01-gs.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF converged 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 9.243020000000000e-01 9.243020000000000e-01 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 2 1.033568000000000e+00 1.033568000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix 1 8.243000000000000e-02 8.243000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix 2 5.428000000000000e-02 5.428000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs