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 |
-7.878841820000000e+00 |
-7.880781360000000e+00 |
3.940000000000000e-07 |
1.939540000000406e-03 |
FAIL |
| Ion-ion energy |
-7.857800700000000e+00 |
-7.857800700000000e+00 |
3.930000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.365621700000000e-01 |
-1.439442900000000e-01 |
7.200000000000000e-08 |
7.382119999999992e-03 |
FAIL |
| Hartree energy |
5.756709100000000e-01 |
5.742183100000000e-01 |
2.870000000000000e-07 |
1.452600000000026e-03 |
FAIL |
| Exchange energy |
-2.044555740000000e+00 |
-2.044056430000000e+00 |
1.020000000000000e-07 |
-4.993099999999195e-04 |
FAIL |
| Correlation energy |
-3.757618300000000e-01 |
-3.757258200000000e-01 |
1.880000000000000e-07 |
-3.601000000003074e-05 |
FAIL |
| External energy |
-1.317221400000000e+00 |
-1.314592580000000e+00 |
6.570000000000000e-08 |
-2.628819999999976e-03 |
FAIL |
| Hubbard energy |
-1.227143700000000e-01 |
-1.265153900000000e-01 |
6.330000000000000e-08 |
3.801020000000002e-03 |
FAIL |
| Kinetic energy |
3.150438220000000e+00 |
3.147532230000000e+00 |
1.570000000000000e-07 |
2.905989999999470e-03 |
FAIL |
| U 3p Si1 |
8.663300000000000e-02 |
8.893000000000000e-02 |
4.450000000000000e-04 |
-2.296999999999993e-03 |
FAIL |
| U 3p Si2 |
9.129100000000000e-02 |
8.893000000000000e-02 |
4.450000000000000e-04 |
2.361000000000002e-03 |
FAIL |
| V 3p-3p |
5.728800000000000e-02 |
5.618000000000000e-02 |
2.810000000000000e-04 |
1.107999999999998e-03 |
FAIL |