Input 18-mgga.06_nccs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
7.540000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.827087920000000e+00 |
-4.827081460000000e+00 |
1.780000000000000e-04 |
-6.460000000707566e-06 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.178852150000000e+00 |
-1.178827300000000e+00 |
1.510000000000000e-04 |
-2.484999999996518e-05 |
PASS |
| Hartree energy |
3.610155790000000e+00 |
3.610174400000000e+00 |
3.570000000000000e-05 |
-1.861000000014101e-05 |
PASS |
| Int[n*v_xc] |
-6.659950000000000e-03 |
-6.660200000000000e-03 |
2.110000000000000e-05 |
2.499999999993827e-07 |
PASS |
| Exchange energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-4.473993000000000e-02 |
-4.473996000000000e-02 |
1.000000000000000e-04 |
3.000000000502601e-08 |
PASS |
| Kinetic energy |
8.030268220000000e+00 |
8.030302860000001e+00 |
9.920000000000000e-05 |
-3.464000000086287e-05 |
PASS |
| External energy |
-1.642277335000000e+01 |
-1.642281831000000e+01 |
1.200000000000000e-04 |
4.496000000031586e-05 |
PASS |
| Eigenvalue [1] |
-5.894260000000000e-01 |
-5.894140000000000e-01 |
7.540000000000000e-05 |
-1.200000000001200e-05 |
PASS |