Input 20-eigensolver.05-rmmdiis.inp

Commits > Commit adf3952efd5c2bdc0cc9389163d26498c92cbe64 > Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.810000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -1.453825300000000e+01 -1.453825300000000e+01 7.270000000000000e-13 0.000000000000000e+00 PASS
Eigenvalue 2 -8.140947000000001e+00 -8.140947000000001e+00 4.070000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -8.140947000000001e+00 -8.140947000000001e+00 4.070000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -8.106233000000000e+00 -8.106233000000000e+00 4.050000000000000e-05 0.000000000000000e+00 PASS
Partial charge 1 4.157000000000000e+00 4.157000000000000e+00 2.080000000000000e-02 0.000000000000000e+00 PASS
Partial charge 2 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Partial charge 3 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Partial charge 4 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Compare to other inputs