Input 24-o2-spin.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.141062482000000e+01 |
-3.141062482000000e+01 |
1.570000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.260549290000000e+00 |
-7.260549290000000e+00 |
3.630000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.194937078000000e+01 |
4.194937078000000e+01 |
2.100000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-5.904062550000000e+00 |
-5.904062550000000e+00 |
2.950000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-7.003958900000000e-01 |
-7.003958900000000e-01 |
3.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.026889503000000e+01 |
2.026889503000000e+01 |
1.010000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.027685471100000e+02 |
-1.027685471100000e+02 |
5.140000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 up |
-1.240827000000000e+00 |
-1.240827000000000e+00 |
6.200000000000000e-15 |
2.220446049250313e-16 |
PASS |
| Eigenvalue 1 dn |
-1.194001000000000e+00 |
-1.194001000000000e+00 |
5.970000000000000e-06 |
-2.220446049250313e-16 |
PASS |
| Eigenvalue 2 up |
-7.902330000000000e-01 |
-7.902330000000000e-01 |
3.950000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 dn |
-7.276300000000000e-01 |
-7.276300000000000e-01 |
3.640000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 up |
-5.207540000000001e-01 |
-5.207540000000001e-01 |
2.600000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 dn |
-4.865400000000000e-01 |
-4.865400000000000e-01 |
2.430000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 up |
-4.919010000000000e-01 |
-4.919010000000000e-01 |
2.460000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 dn |
-4.267310000000000e-01 |
-4.267310000000000e-01 |
2.130000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 up |
-4.919010000000000e-01 |
-4.919010000000000e-01 |
2.460000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 dn |
-4.267310000000000e-01 |
-4.267310000000000e-01 |
2.130000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 up |
-2.316500000000000e-01 |
-2.316500000000000e-01 |
1.160000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 dn |
-1.528020000000000e-01 |
-1.528020000000000e-01 |
7.640000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 up |
-2.316500000000000e-01 |
-2.316500000000000e-01 |
1.160000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 dn |
-1.528020000000000e-01 |
-1.528020000000000e-01 |
7.640000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Force |
9.405050370000000e-02 |
9.405050370000001e-02 |
4.700000000000000e-09 |
-1.387778780781446e-17 |
PASS |
| Partial charge 1 |
6.000000000000000e+00 |
6.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Partial charge 2 |
6.000000000000000e+00 |
6.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |