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 |
-1.390486509370000e+03 |
-1.390517814050000e+03 |
6.949999999999999e-08 |
3.130467999994835e-02 |
FAIL |
| Ion-ion energy |
1.601151136450000e+03 |
1.601151136450000e+03 |
8.010000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.626849412700000e+02 |
-3.627088617800000e+02 |
1.810000000000000e-07 |
2.392050999998219e-02 |
FAIL |
| Hartree energy |
2.714901947600000e+03 |
2.714909395650000e+03 |
1.360000000000000e-07 |
-7.448049999766226e-03 |
FAIL |
| Int[n*v_xc] |
-3.745933346400000e+02 |
-3.745936705000000e+02 |
1.870000000000000e-07 |
3.358599999501166e-04 |
FAIL |
| Exchange energy |
-2.628946691700000e+02 |
-2.628949545900000e+02 |
1.310000000000000e-07 |
2.854200000115270e-04 |
FAIL |
| Correlation energy |
-2.574942242000000e+01 |
-2.574940898000000e+01 |
1.290000000000000e-07 |
-1.344000000003120e-05 |
FAIL |
| Kinetic energy |
5.571391733700000e+02 |
5.571100544300000e+02 |
2.790000000000000e-07 |
2.911893999998938e-02 |
FAIL |
| External energy |
-5.975034664520000e+03 |
-5.975044026320000e+03 |
2.990000000000000e-07 |
9.361800000078802e-03 |
FAIL |
| Eigenvalue 1 |
-2.576501200000000e+01 |
-2.576458000000000e+01 |
1.290000000000000e-13 |
-4.319999999999879e-04 |
FAIL |
| Eigenvalue 2 |
-2.255418400000000e+01 |
-2.255377200000000e+01 |
1.130000000000000e-05 |
-4.120000000007451e-04 |
FAIL |
| Eigenvalue 3 |
-2.254202500000000e+01 |
-2.254297600000000e+01 |
1.130000000000000e-05 |
9.510000000005903e-04 |
FAIL |
| Eigenvalue 4 |
-1.751860400000000e+01 |
-1.751810200000000e+01 |
8.760000000000001e-06 |
-5.020000000008906e-04 |
FAIL |
| Eigenvalue 5 |
-1.418594800000000e+01 |
-1.418641000000000e+01 |
7.090000000000000e-05 |
4.619999999988522e-04 |
FAIL |
| Eigenvalue 6 |
-1.311426300000000e+01 |
-1.311415000000000e+01 |
6.560000000000000e-05 |
-1.130000000006959e-04 |
FAIL |
| Eigenvalue 7 |
-1.309918600000000e+01 |
-1.310083700000000e+01 |
6.550000000000000e-06 |
1.651000000002512e-03 |
FAIL |
| Eigenvalue 8 |
-9.333133999999999e+00 |
-9.333383000000000e+00 |
4.670000000000000e-05 |
2.490000000001658e-04 |
FAIL |
| Eigenvalue 9 |
-9.327450000000001e+00 |
-9.329644999999999e+00 |
4.660000000000000e-05 |
2.194999999998615e-03 |
FAIL |
| Eigenvalue 10 |
-8.674708000000001e+00 |
-8.677989000000000e+00 |
4.340000000000000e-05 |
3.280999999999423e-03 |
FAIL |
| Eigenvalue 11 |
-8.572352000000000e+00 |
-8.575360999999999e+00 |
4.290000000000000e-14 |
3.008999999998707e-03 |
FAIL |
| Eigenvalue 12 |
-8.564961000000000e+00 |
-8.565930000000000e+00 |
4.280000000000000e-04 |
9.689999999995536e-04 |
FAIL |
| Eigenvalue 13 |
-8.090643999999999e+00 |
-8.091294999999999e+00 |
4.050000000000000e-05 |
6.509999999995131e-04 |
FAIL |
| Dipole Moment x |
-1.909320000000000e-03 |
0.000000000000000e+00 |
1.000000000000000e-10 |
-1.909320000000000e-03 |
FAIL |
| Dipole Moment y |
8.621330000000000e-03 |
7.076410000000000e-03 |
3.540000000000000e-07 |
1.544920000000000e-03 |
FAIL |
| Dipole Moment z |
8.022100000000000e-01 |
8.004480000000000e-01 |
4.000000000000000e-05 |
1.761999999999930e-03 |
FAIL |
| 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 |