| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.012218354000000e+01 |
-3.012218442000000e+01 |
1.000000000000000e-04 |
8.799999982045392e-07 |
PASS |
| Eigenvalues sum |
-9.108592260000000e+00 |
-9.108588100000000e+00 |
1.000000000000000e-04 |
-4.159999999586717e-06 |
PASS |
| Hartree energy |
4.284435375000000e+01 |
4.284434951000000e+01 |
1.000000000000000e-04 |
4.240000002653233e-06 |
PASS |
| Exchange energy |
-5.929796170000000e+00 |
-5.929795540000000e+00 |
1.000000000000000e-04 |
-6.300000006120854e-07 |
PASS |
| Correlation energy |
-7.045481800000000e-01 |
-7.045481400000000e-01 |
1.000000000000000e-04 |
-3.999999997894577e-08 |
PASS |
| Kinetic energy |
1.945519001000000e+01 |
1.945518749000000e+01 |
1.000000000000000e-04 |
2.519999998895628e-06 |
PASS |
| External energy |
-1.040624471900000e+02 |
-1.040624410800000e+02 |
1.000000000000000e-04 |
-6.110000001058324e-06 |
PASS |
| Hubbard energy |
2.750638600000000e-01 |
2.750629700000000e-01 |
1.000000000000000e-04 |
8.899999999756325e-07 |
PASS |
| Occupation 1s dn |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| U2p O1 |
4.042290000000000e-01 |
4.042270000000000e-01 |
1.000000000000000e-04 |
2.000000000002000e-06 |
PASS |
| U2p O2 |
4.042290000000000e-01 |
4.042270000000000e-01 |
1.000000000000000e-04 |
2.000000000002000e-06 |
PASS |
| Eigenvalue [1] |
-1.508849000000000e+00 |
-1.508848000000000e+00 |
1.000000000000000e-04 |
-1.000000000139778e-06 |
PASS |
| Eigenvalue [2] |
-1.470488000000000e+00 |
-1.470487000000000e+00 |
1.000000000000000e-04 |
-9.999999999177334e-07 |
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 |