Input 33-cg.01-orthogonalize_all.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_foss-2023a_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 -1.483889700000000e+01 -1.483889700000000e+01 7.420000000000000e-06 1.776356839400250e-15 PASS
Eigenvalue 2 -7.178293000000000e+00 -7.178293000000000e+00 3.590000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 3 -7.178293000000000e+00 -7.178293000000000e+00 3.590000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue 4 -7.152714000000000e+00 -7.152714000000000e+00 3.580000000000000e-05 0.000000000000000e+00 PASS
Partial charge 1 4.159000000000000e+00 4.179000000000000e+00 2.090000000000000e-02 -2.000000000000046e-02 PASS
Partial charge 2 9.600000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 5.000000000000004e-03 PASS
Partial charge 3 9.600000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 5.000000000000004e-03 PASS
Partial charge 4 9.600000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 5.000000000000004e-03 PASS
Compare to other inputs