Input 08-loewdin.03-intersite_domains.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
0.000000000000000e+00 |
0.000000000000000e+00 |
2.810000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-7.881822880000000e+00 |
-7.881822880000000e+00 |
3.940000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800700000000e+00 |
3.930000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.440486100000000e-01 |
-1.440486100000000e-01 |
7.200000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
5.752839100000000e-01 |
5.752839100000000e-01 |
2.880000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.044431610000000e+00 |
-2.044431610000000e+00 |
1.020000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.757535600000000e-01 |
-3.757535600000000e-01 |
1.880000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.316627810000000e+00 |
-1.316627810000000e+00 |
6.579999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
-1.265338900000000e-01 |
-1.265338900000000e-01 |
6.330000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
3.148742590000000e+00 |
3.148742590000000e+00 |
1.570000000000000e-07 |
0.000000000000000e+00 |
PASS |
| U 3p Si1 |
8.893100000000000e-02 |
8.893100000000001e-02 |
4.450000000000000e-07 |
-1.387778780781446e-17 |
PASS |
| U 3p Si2 |
8.893100000000000e-02 |
8.893100000000001e-02 |
4.450000000000000e-07 |
-1.387778780781446e-17 |
PASS |
| V 3p-3p |
5.618000000000000e-02 |
5.618000000000000e-02 |
2.810000000000000e-04 |
0.000000000000000e+00 |
PASS |