Input 02-curvilinear_coordinates.01-gygi.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 |
-2.868038510000000e+00 |
-2.868038380000000e+00 |
3.300000000000000e-07 |
-1.300000000981072e-07 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.152022540000000e+00 |
-1.152022300000000e+00 |
2.590000000000000e-07 |
-2.399999998736746e-07 |
PASS |
| Hartree energy |
2.021412420000000e+00 |
2.021412570000000e+00 |
1.650000000000000e-07 |
-1.499999999765578e-07 |
PASS |
| Int[n*v_xc] |
-1.289951980000000e+00 |
-1.289951960000000e+00 |
1.160000000000000e-07 |
-2.000000010049519e-08 |
PASS |
| Exchange energy |
-8.731152100000000e-01 |
-8.731152000000000e-01 |
4.370000000000000e-07 |
-1.000000005024759e-08 |
PASS |
| Correlation energy |
-1.114403200000000e-01 |
-1.114403200000000e-01 |
5.570000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.818208870000000e+00 |
2.818208720000000e+00 |
1.650000000000000e-07 |
1.499999999765578e-07 |
PASS |
| External energy |
-6.723104420000000e+00 |
-6.723104220000000e+00 |
3.360000000000000e-07 |
-2.000000005608626e-07 |
PASS |
| Eigenvalue |
-5.760110000000001e-01 |
-5.760110000000001e-01 |
2.880000000000000e-05 |
0.000000000000000e+00 |
PASS |