Input 08-loewdin.03-intersite_domains.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.810000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-7.728555560000000e+00 |
-7.728555660000000e+00 |
3.860000000000000e-07 |
1.000000002804313e-07 |
PASS |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800800000000e+00 |
3.930000000000000e-06 |
9.999999939225290e-08 |
PASS |
| Eigenvalues sum |
-1.441112000000000e-01 |
-1.441112000000000e-01 |
7.210000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.752933000000000e-01 |
5.752933000000000e-01 |
2.880000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.044434680000000e+00 |
-2.044434680000000e+00 |
1.020000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| Correlation energy |
-3.757537900000000e-01 |
-3.757537900000000e-01 |
1.880000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.148749000000000e+00 |
3.148749000000000e+00 |
1.570000000000000e-05 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.316650460000000e+00 |
-1.316650460000000e+00 |
6.579999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
2.679382000000000e-02 |
2.679382000000000e-02 |
1.340000000000000e-07 |
-3.469446951953614e-18 |
PASS |
| U 3p Si1 |
8.893900000000000e-02 |
8.893900000000000e-02 |
4.450000000000000e-05 |
0.000000000000000e+00 |
PASS |
| U 3p Si2 |
8.893900000000000e-02 |
8.893900000000000e-02 |
4.450000000000000e-05 |
0.000000000000000e+00 |
PASS |
| V 3p-3p |
5.618200000000000e-02 |
5.618200000000000e-02 |
2.810000000000000e-05 |
0.000000000000000e+00 |
PASS |