Input 40-evo.02-par_states.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.130000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.590440700000000e-01 |
1.590440700000000e-01 |
7.950000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-3.257999400000000e-01 |
-3.257999400000000e-01 |
1.630000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.650662700000000e-01 |
-1.650662700000000e-01 |
8.250000000000000e-15 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-6.254382000000000e-02 |
-6.254382000000001e-02 |
3.130000000000000e-07 |
1.387778780781446e-17 |
PASS |
| Hartree energy |
1.489656600000000e-01 |
1.489656600000000e-01 |
7.450000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.937192300000000e-01 |
-1.937192300000000e-01 |
9.690000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-1.309138500000000e-01 |
-1.309138500000000e-01 |
6.550000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.636217000000000e-02 |
-1.636217000000000e-02 |
1.640000000000000e-16 |
3.469446951953614e-18 |
PASS |
| Eigenvalue [1] |
-6.254400000000000e-02 |
-6.254400000000000e-02 |
3.130000000000000e-05 |
0.000000000000000e+00 |
PASS |