Input 20-eigensolver.01-cg.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run cmake_foss_2022a_full_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -1.453825600000000e+01 -1.453825300000000e+01 1.000000000000000e-04 -3.000000001307512e-06 PASS
Eigenvalue 2 -8.140948000000000e+00 -8.140946000000000e+00 4.070000000000000e-05 -2.000000000279556e-06 PASS
Eigenvalue 3 -8.140948000000000e+00 -8.140946000000000e+00 4.070000000000000e-05 -2.000000000279556e-06 PASS
Eigenvalue 4 -8.106235000000000e+00 -8.106232000000000e+00 4.050000000000000e-05 -2.999999999531155e-06 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
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