Input 33-cg.01-orthogonalize_all.inp

Commits > Commit db5a37a45dcf968be97880dd1f5766f32ce63f3a > Run foss_cmake: [foss2022a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue 1 -1.483884800000000e+01 -1.483884800000000e+01 7.420000000000000e-06 -1.776356839400250e-15 PASS
Eigenvalue 2 -7.178295000000000e+00 -7.178293000000000e+00 3.590000000000000e-05 -2.000000000279556e-06 PASS
Eigenvalue 3 -7.178295000000000e+00 -7.178293000000000e+00 3.590000000000000e-05 -2.000000000279556e-06 PASS
Eigenvalue 4 -7.152717000000000e+00 -7.152714000000000e+00 3.580000000000000e-05 -3.000000000419334e-06 PASS
Partial charge 1 4.123000000000000e+00 4.123000000000000e+00 2.060000000000000e-02 0.000000000000000e+00 PASS
Partial charge 2 9.690000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 1.400000000000001e-02 PASS
Partial charge 3 9.690000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 1.400000000000001e-02 PASS
Partial charge 4 9.690000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 1.400000000000001e-02 PASS
Compare to other inputs