| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.012219270000000e+01 |
-3.012218442000000e+01 |
1.000000000000000e-04 |
-8.279999999416532e-06 |
PASS |
| Eigenvalues sum |
-9.108539130000000e+00 |
-9.108588100000000e+00 |
1.000000000000000e-04 |
4.896999999992602e-05 |
PASS |
| Hartree energy |
4.284435293000000e+01 |
4.284434951000000e+01 |
1.000000000000000e-04 |
3.419999998754975e-06 |
PASS |
| Exchange energy |
-5.929795920000000e+00 |
-5.929795540000000e+00 |
1.000000000000000e-04 |
-3.800000003550963e-07 |
PASS |
| Correlation energy |
-7.045481600000000e-01 |
-7.045481400000000e-01 |
1.000000000000000e-04 |
-1.999999998947288e-08 |
PASS |
| Kinetic energy |
1.945518780000000e+01 |
1.945518749000000e+01 |
1.000000000000000e-04 |
3.100000007805193e-07 |
PASS |
| External energy |
-1.040624447500000e+02 |
-1.040624410800000e+02 |
1.000000000000000e-04 |
-3.669999998123785e-06 |
PASS |
| Hubbard energy |
2.750550100000000e-01 |
2.750629700000000e-01 |
1.000000000000000e-04 |
-7.960000000029055e-06 |
PASS |
| Occupation 1s dn |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| U2p O1 |
4.042150000000000e-01 |
4.042270000000000e-01 |
1.000000000000000e-04 |
-1.200000000001200e-05 |
PASS |
| U2p O2 |
4.042150000000000e-01 |
4.042270000000000e-01 |
1.000000000000000e-04 |
-1.200000000001200e-05 |
PASS |
| Eigenvalue [1] |
-1.508844000000000e+00 |
-1.508848000000000e+00 |
1.000000000000000e-04 |
3.999999999892978e-06 |
PASS |
| Eigenvalue [2] |
-1.470483000000000e+00 |
-1.470487000000000e+00 |
1.000000000000000e-04 |
4.000000000115023e-06 |
PASS |
| Total Magnetic Moment x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment y |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total Magnetic Moment z |
2.000000000000000e+00 |
2.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O1) x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O1) y |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O1) z |
4.045570000000000e-01 |
4.045570000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) x |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) y |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Local Magnetic Moment (O2) z |
4.045570000000000e-01 |
4.045570000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |