Input 18-mgga.07-ncbr_explicit.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.950000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-6.747108060000000e+00 |
-6.747108060000000e+00 |
6.750000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.994426610000000e+00 |
-2.994426610000000e+00 |
1.500000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.615027210000000e+00 |
4.615027210000000e+00 |
2.310000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-3.029070320000000e+00 |
-3.029070320000000e+00 |
1.510000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.166771140000000e+00 |
-2.166771140000000e+00 |
1.080000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.076402974000000e+01 |
1.076402974000000e+01 |
5.380000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.995934729000000e+01 |
-1.995934729000000e+01 |
9.980000000000001e-09 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1] |
-1.497213000000000e+00 |
-1.497213000000000e+00 |
7.490000000000000e-06 |
0.000000000000000e+00 |
PASS |