Input 16-scfinlcao_std.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-1.388748110760000e+03 |
-1.388748110760000e+03 |
6.940000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
1.601151136450000e+03 |
1.601151136450000e+03 |
8.010000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.625612163700000e+02 |
-3.625612163700000e+02 |
1.810000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
2.713253508940000e+03 |
2.713253508940000e+03 |
1.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-3.744517068700000e+02 |
-3.744517068700000e+02 |
1.870000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.627909668900000e+02 |
-2.627909668900000e+02 |
2.630000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-2.574526189000000e+01 |
-2.574526191000000e+01 |
1.290000000000000e-07 |
2.000000165480742e-08 |
PASS |
| Kinetic energy |
5.563896267100000e+02 |
5.563896267100000e+02 |
2.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-5.971006154820000e+03 |
-5.971006154820000e+03 |
2.990000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-2.579722000000000e+01 |
-2.579722000000000e+01 |
1.290000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.248967800000000e+01 |
-2.248967800000000e+01 |
1.120000000000000e-05 |
-3.552713678800501e-15 |
PASS |
| Eigenvalue 3 |
-2.248822200000000e+01 |
-2.248821900000000e+01 |
1.120000000000000e-05 |
-2.999999999531155e-06 |
PASS |
| Eigenvalue 4 |
-1.746306800000000e+01 |
-1.746307000000000e+01 |
8.729999999999999e-05 |
1.999999998503199e-06 |
PASS |
| Eigenvalue 5 |
-1.416810000000000e+01 |
-1.416809900000000e+01 |
7.080000000000000e-06 |
-9.999999992515995e-07 |
PASS |
| Eigenvalue 6 |
-1.308144000000000e+01 |
-1.308143800000000e+01 |
6.540000000000000e-06 |
-2.000000000279556e-06 |
PASS |
| Eigenvalue 7 |
-1.308012800000000e+01 |
-1.308012700000000e+01 |
6.540000000000000e-06 |
-1.000000001027956e-06 |
PASS |
| Eigenvalue 8 |
-9.356052000000000e+00 |
-9.356048999999999e+00 |
4.680000000000000e-05 |
-3.000000001307512e-06 |
PASS |
| Eigenvalue 9 |
-9.354120999999999e+00 |
-9.354118999999999e+00 |
4.680000000000000e-05 |
-2.000000000279556e-06 |
PASS |
| Eigenvalue 10 |
-8.701050000000000e+00 |
-8.701048000000000e+00 |
4.350000000000000e-05 |
-2.000000000279556e-06 |
PASS |
| Eigenvalue 11 |
-8.596166000000000e+00 |
-8.596164999999999e+00 |
4.300000000000000e-05 |
-1.000000001027956e-06 |
PASS |
| Eigenvalue 12 |
-8.595014000000001e+00 |
-8.595012000000001e+00 |
4.300000000000000e-05 |
-2.000000000279556e-06 |
PASS |
| Eigenvalue 13 |
-8.110348000000000e+00 |
-8.110346000000000e+00 |
4.060000000000000e-05 |
-2.000000000279556e-06 |
PASS |
| Dipole Moment x |
1.913050000000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-10 |
1.913050000000000e-14 |
PASS |
| Dipole Moment y |
1.376700000000000e-04 |
1.376700000000000e-04 |
6.879999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Dipole Moment z |
8.050170000000000e-01 |
8.050180000000000e-01 |
4.030000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Force C x |
-1.345250610000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-10 |
-1.345250610000000e-14 |
PASS |
| Force C z |
-3.726556580000000e+00 |
-3.726567000000000e+00 |
1.860000000000000e-05 |
1.042000000017751e-05 |
PASS |
| Force Cl y |
2.330401710000000e+01 |
2.330401710000000e+01 |
1.170000000000000e-06 |
0.000000000000000e+00 |
PASS |
| MATLAB point 1 |
1.232544272497100e+00 |
1.232544272497095e+00 |
1.230000000000000e-14 |
5.107025913275720e-15 |
PASS |
| MATLAB point 2 |
2.499524908463000e-02 |
2.499524908463000e-02 |
1.250000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Partial charge 1 |
3.966000000000000e+00 |
3.973000000000000e+00 |
1.990000000000000e-02 |
-6.999999999999673e-03 |
PASS |
| Partial charge 2 |
9.389999999999999e-01 |
9.320000000000001e-01 |
4.660000000000000e-02 |
6.999999999999895e-03 |
PASS |
| Partial charge 3 |
7.031000000000000e+00 |
7.032000000000000e+00 |
3.520000000000000e-02 |
-1.000000000000334e-03 |
PASS |
| Partial charge 4 |
7.031000000000000e+00 |
7.032000000000000e+00 |
3.520000000000000e-02 |
-1.000000000000334e-03 |
PASS |
| Partial charge 5 |
7.031000000000000e+00 |
7.032000000000000e+00 |
3.520000000000000e-02 |
-1.000000000000334e-03 |
PASS |