Input 20-eigensolver.04-evolution.inp

Commits > Commit f2d849ada5a655d1f6759e4d19e0c812b266e6fc > Run cmake_foss_2022a_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 -1.453824100000000e+01 -1.453824100000000e+01 7.270000000000000e-07 0.000000000000000e+00 PASS
Eigenvalue 2 -8.140980000000001e+00 -8.140980000000001e+00 4.070000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 3 -8.140980000000001e+00 -8.140980000000001e+00 4.070000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 4 -8.106263999999999e+00 -8.106263999999999e+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