Input 04-lithium.01-ground_state.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Total energy |
-4.178846030000000e+00 |
-4.178845955000000e+00 |
8.080000000000000e-07 |
-7.499999998827889e-08 |
PASS |
| Eigenvalues |
-1.739076840000000e+00 |
-1.739077000000000e+00 |
8.700000000000000e-06 |
1.599999999157831e-07 |
PASS |
| Hartree |
2.706538170000000e+00 |
2.706538100000000e+00 |
8.360000000000000e-07 |
7.000000001866624e-08 |
PASS |
| Int[n*v_xc] |
-1.309725220000000e+00 |
-1.309725510000000e+00 |
1.000000000000000e-06 |
2.900000000138903e-07 |
PASS |
| Exchange |
-1.002376900000000e+00 |
-1.002377180000000e+00 |
1.000000000000000e-06 |
2.800000000746650e-07 |
PASS |
| Correlation |
-4.057934000000000e-02 |
-4.057932000000000e-02 |
1.000000000000000e-06 |
-1.999999999641178e-08 |
PASS |
| Kinetic |
5.869312700000000e-01 |
5.869315500000000e-01 |
1.000000000000000e-06 |
-2.799999999636427e-07 |
PASS |
| External |
-6.429359090000000e+00 |
-6.429358890000000e+00 |
1.200000000000000e-06 |
-2.000000005608626e-07 |
PASS |
| Dipole |
-3.243840000000000e-06 |
0.000000000000000e+00 |
5.000000000000000e-06 |
-3.243840000000000e-06 |
PASS |