Input 16-scfinlcao_std.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-1.388748104950000e+03 |
-1.388748104900000e+03 |
6.940000000000000e-07 |
-4.999992597731762e-08 |
PASS |
| Ion-ion energy |
1.601151136450000e+03 |
1.601151136450000e+03 |
8.010000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.625611720800000e+02 |
-3.625611719500000e+02 |
1.810000000000000e-07 |
-1.300000462833850e-07 |
PASS |
| Hartree energy |
2.713253548410000e+03 |
2.713253548480000e+03 |
1.360000000000000e-07 |
-7.000016921665519e-08 |
PASS |
| Int[n*v_xc] |
-3.744517111300000e+02 |
-3.744517111100000e+02 |
1.870000000000000e-07 |
-2.000001586566214e-08 |
PASS |
| Exchange energy |
-2.627909701500000e+02 |
-2.627909701300000e+02 |
1.310000000000000e-07 |
-2.000001586566214e-08 |
PASS |
| Correlation energy |
-2.574526190000000e+01 |
-2.574526191000000e+01 |
1.290000000000000e-07 |
1.000000082740371e-08 |
PASS |
| Kinetic energy |
5.563896260900000e+02 |
5.563896261400000e+02 |
2.780000000000000e-07 |
-5.000003966415534e-08 |
PASS |
| External energy |
-5.971006184570000e+03 |
-5.971006184670000e+03 |
2.990000000000000e-07 |
9.999985195463523e-08 |
PASS |
| Eigenvalue 1 |
-2.579722000000000e+01 |
-2.579722000000000e+01 |
1.290000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-2.248967500000000e+01 |
-2.248967500000000e+01 |
1.120000000000000e-13 |
3.552713678800501e-15 |
PASS |
| Eigenvalue 3 |
-2.248821900000000e+01 |
-2.248821900000000e+01 |
1.120000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-1.746307000000000e+01 |
-1.746307000000000e+01 |
8.729999999999999e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-1.416809900000000e+01 |
-1.416809900000000e+01 |
7.080000000000000e-06 |
1.776356839400250e-15 |
PASS |
| Eigenvalue 6 |
-1.308143800000000e+01 |
-1.308143800000000e+01 |
6.540000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 |
-1.308012700000000e+01 |
-1.308012700000000e+01 |
6.540000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 |
-9.356049000000001e+00 |
-9.356048999999999e+00 |
4.680000000000000e-05 |
-1.776356839400250e-15 |
PASS |
| Eigenvalue 9 |
-9.354119000000001e+00 |
-9.354118999999999e+00 |
4.680000000000000e-05 |
-1.776356839400250e-15 |
PASS |
| Eigenvalue 10 |
-8.701048000000000e+00 |
-8.701048000000000e+00 |
4.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 11 |
-8.596164999999999e+00 |
-8.596164999999999e+00 |
4.300000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 12 |
-8.595012000000001e+00 |
-8.595012000000001e+00 |
4.300000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 13 |
-8.110346000000000e+00 |
-8.110346000000000e+00 |
4.060000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Dipole Moment x |
-3.714680000000000e-14 |
0.000000000000000e+00 |
1.000000000000000e-10 |
-3.714680000000000e-14 |
PASS |
| Dipole Moment y |
1.377730000000000e-04 |
1.377900000000000e-04 |
6.890000000000000e-08 |
-1.699999999999662e-08 |
PASS |
| Dipole Moment z |
8.050170000000000e-01 |
8.050180000000000e-01 |
4.030000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Force C x |
-4.649257090000000e-13 |
0.000000000000000e+00 |
1.000000000000000e-10 |
-4.649257090000000e-13 |
PASS |
| Force C z |
-3.726566780000000e+00 |
-3.726567000000000e+00 |
1.860000000000000e-05 |
2.199999999952240e-07 |
PASS |
| Force Cl y |
2.330400310000000e+01 |
2.330400280000000e+01 |
1.170000000000000e-06 |
2.999999999531155e-07 |
PASS |
| MATLAB point 1 |
1.232544258220270e+00 |
1.232544258220270e+00 |
6.160000000000000e-14 |
0.000000000000000e+00 |
PASS |
| MATLAB point 2 |
2.499524955442000e-02 |
2.499524955442000e-02 |
1.250000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Partial charge 1 |
3.973000000000000e+00 |
3.973000000000000e+00 |
1.990000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 2 |
9.320000000000001e-01 |
9.320000000000001e-01 |
4.660000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 3 |
7.032000000000000e+00 |
7.032000000000000e+00 |
3.520000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 4 |
7.032000000000000e+00 |
7.032000000000000e+00 |
3.520000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 5 |
7.032000000000000e+00 |
7.032000000000000e+00 |
3.520000000000000e-02 |
0.000000000000000e+00 |
PASS |