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 |
-7.881581030000000e+00 |
-7.881822880000000e+00 |
3.940000000000000e-07 |
2.418499999992108e-04 |
FAIL |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800700000000e+00 |
3.930000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.382382800000000e-01 |
-1.440486100000000e-01 |
7.200000000000000e-08 |
5.810330000000002e-03 |
FAIL |
| Hartree energy |
5.747149000000000e-01 |
5.752839100000000e-01 |
2.880000000000000e-07 |
-5.690099999999809e-04 |
FAIL |
| Exchange energy |
-2.044213640000000e+00 |
-2.044431610000000e+00 |
1.020000000000000e-07 |
2.179700000000118e-04 |
FAIL |
| Correlation energy |
-3.757376700000000e-01 |
-3.757535600000000e-01 |
1.880000000000000e-07 |
1.588999999996288e-05 |
FAIL |
| External energy |
-1.315740470000000e+00 |
-1.316627810000000e+00 |
6.579999999999999e-08 |
8.873400000000142e-04 |
FAIL |
| Hubbard energy |
-1.245404100000000e-01 |
-1.265338900000000e-01 |
6.330000000000000e-08 |
1.993480000000006e-03 |
FAIL |
| Kinetic energy |
3.147420800000000e+00 |
3.148742590000000e+00 |
1.570000000000000e-07 |
-1.321789999999989e-03 |
FAIL |
| U 3p Si1 |
8.699100000000000e-02 |
8.893100000000001e-02 |
4.450000000000000e-07 |
-1.940000000000011e-03 |
FAIL |
| U 3p Si2 |
9.441700000000000e-02 |
8.893100000000001e-02 |
4.450000000000000e-07 |
5.485999999999991e-03 |
FAIL |
| V 3p-3p |
5.843100000000000e-02 |
5.618000000000000e-02 |
2.810000000000000e-04 |
2.250999999999996e-03 |
FAIL |