Input 17-scfinlcao_alt.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.390517807180000e+03 |
-1.390517814050000e+03 |
6.949999999999999e-08 |
6.869999879199895e-06 |
FAIL |
| Ion-ion energy |
1.601151136450000e+03 |
1.601151136450000e+03 |
8.010000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.627088487400000e+02 |
-3.627088617800000e+02 |
1.810000000000000e-07 |
1.303999999890948e-05 |
FAIL |
| Hartree energy |
2.714909401950000e+03 |
2.714909395650000e+03 |
1.360000000000000e-07 |
6.300000222836388e-06 |
FAIL |
| Int[n*v_xc] |
-3.745936710500000e+02 |
-3.745936705000000e+02 |
1.870000000000000e-07 |
-5.500000384017767e-07 |
FAIL |
| Exchange energy |
-2.628949549600000e+02 |
-2.628949545900000e+02 |
1.310000000000000e-07 |
-3.700000092976552e-07 |
FAIL |
| Correlation energy |
-2.574940904000000e+01 |
-2.574940898000000e+01 |
1.290000000000000e-07 |
-6.000000141170858e-08 |
PASS |
| Kinetic energy |
5.571100628900000e+02 |
5.571100544300000e+02 |
2.790000000000000e-07 |
8.460000003651658e-06 |
FAIL |
| External energy |
-5.975044033790000e+03 |
-5.975044026320000e+03 |
2.990000000000000e-07 |
-7.470000127796084e-06 |
FAIL |
| Eigenvalue 1 |
-2.576457900000000e+01 |
-2.576458000000000e+01 |
1.290000000000000e-13 |
9.999999974752427e-07 |
FAIL |
| Eigenvalue 2 |
-2.255377300000000e+01 |
-2.255377200000000e+01 |
1.130000000000000e-05 |
-1.000000001027956e-06 |
PASS |
| Eigenvalue 3 |
-2.254297500000000e+01 |
-2.254297600000000e+01 |
1.130000000000000e-05 |
1.000000001027956e-06 |
PASS |
| Eigenvalue 4 |
-1.751810200000000e+01 |
-1.751810200000000e+01 |
8.760000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-1.418640900000000e+01 |
-1.418641000000000e+01 |
7.090000000000000e-05 |
9.999999992515995e-07 |
PASS |
| Eigenvalue 6 |
-1.311415000000000e+01 |
-1.311415000000000e+01 |
6.560000000000000e-05 |
-1.776356839400250e-15 |
PASS |
| Eigenvalue 7 |
-1.310083700000000e+01 |
-1.310083700000000e+01 |
6.550000000000000e-06 |
1.776356839400250e-15 |
PASS |
| Eigenvalue 8 |
-9.333382000000000e+00 |
-9.333383000000000e+00 |
4.670000000000000e-05 |
9.999999992515995e-07 |
PASS |
| Eigenvalue 9 |
-9.329644999999999e+00 |
-9.329644999999999e+00 |
4.660000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
-8.677989000000000e+00 |
-8.677989000000000e+00 |
4.340000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 11 |
-8.575360000000000e+00 |
-8.575360999999999e+00 |
4.290000000000000e-14 |
9.999999992515995e-07 |
FAIL |
| Eigenvalue 12 |
-8.565929000000001e+00 |
-8.565930000000000e+00 |
4.280000000000000e-04 |
9.999999992515995e-07 |
PASS |
| Eigenvalue 13 |
-8.091294000000000e+00 |
-8.091294999999999e+00 |
4.050000000000000e-05 |
9.999999992515995e-07 |
PASS |
| Dipole Moment x |
-2.483820000000000e-08 |
0.000000000000000e+00 |
1.000000000000000e-10 |
-2.483820000000000e-08 |
FAIL |
| Dipole Moment y |
7.078780000000000e-03 |
7.076410000000000e-03 |
3.540000000000000e-07 |
2.369999999999803e-06 |
FAIL |
| Dipole Moment z |
8.004480000000000e-01 |
8.004480000000000e-01 |
4.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Partial charge 1 |
3.983000000000000e+00 |
3.983000000000000e+00 |
1.990000000000000e-02 |
4.440892098500626e-16 |
PASS |
| Partial charge 2 |
9.460000000000000e-01 |
9.460000000000000e-01 |
4.730000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 3 |
7.023000000000000e+00 |
7.023000000000001e+00 |
3.510000000000000e-02 |
-8.881784197001252e-16 |
PASS |
| Partial charge 4 |
7.024000000000000e+00 |
7.024000000000000e+00 |
3.510000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 5 |
7.024000000000000e+00 |
7.024000000000000e+00 |
3.510000000000000e-02 |
0.000000000000000e+00 |
PASS |