| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.026669821000000e+01 |
-3.026668768000000e+01 |
1.000000000000000e-04 |
-1.053000000084126e-05 |
PASS |
| Eigenvalues sum |
-7.695892560000000e+00 |
-7.695900110000000e+00 |
1.000000000000000e-04 |
7.550000000300372e-06 |
PASS |
| Hartree energy |
4.294088736000000e+01 |
4.294088683000000e+01 |
1.000000000000000e-04 |
5.300000012198325e-07 |
PASS |
| Exchange energy |
-5.940351520000000e+00 |
-5.940351460000000e+00 |
1.000000000000000e-04 |
-6.000000052353016e-08 |
PASS |
| Correlation energy |
-7.051319000000000e-01 |
-7.051319000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.946927287000000e+01 |
1.946927297000000e+01 |
1.000000000000000e-04 |
-9.999999761589606e-08 |
PASS |
| External energy |
-1.041664988100000e+02 |
-1.041664983300000e+02 |
1.000000000000000e-04 |
-4.799999970828139e-07 |
PASS |
| Hubbard energy |
1.351288600000000e-01 |
1.351392800000000e-01 |
1.000000000000000e-04 |
-1.042000000001098e-05 |
PASS |
| Occupation 1s dn |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| U2p O1 |
-2.261800000000000e-02 |
-2.261400000000000e-02 |
1.000000000000000e-04 |
-4.000000000000531e-06 |
PASS |
| U2p O1 |
1.414230000000000e-01 |
1.414290000000000e-01 |
1.000000000000000e-04 |
-6.000000000006001e-06 |
PASS |
| U2p O2 |
-2.261800000000000e-02 |
-2.261400000000000e-02 |
1.000000000000000e-04 |
-4.000000000000531e-06 |
PASS |
| U2p O2 |
1.414230000000000e-01 |
1.414290000000000e-01 |
1.000000000000000e-04 |
-6.000000000006001e-06 |
PASS |
| Eigenvalue [1] |
-1.398142000000000e+00 |
-1.398143000000000e+00 |
1.000000000000000e-04 |
9.999999999177334e-07 |
PASS |
| Eigenvalue [2] |
-1.353778000000000e+00 |
-1.353778000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
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 |
4.011250000000000e-01 |
4.011250000000000e-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 |
4.011250000000000e-01 |
4.011250000000000e-01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |