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 |
-2.868112790000000e+00 |
-2.868112790000000e+00 |
1.430000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-1.152169440000000e+00 |
-1.152169440000000e+00 |
5.760000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
2.021328230000000e+00 |
2.021328230000000e+00 |
1.010000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.289904160000000e+00 |
-1.289904160000000e+00 |
6.450000000000000e-08 |
-2.220446049250313e-16 |
PASS |
| Exchange energy |
-8.730808600000000e-01 |
-8.730808600000000e-01 |
4.370000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.114384100000000e-01 |
-1.114384100000000e-01 |
5.570000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
2.818049830000000e+00 |
2.818049830000000e+00 |
1.410000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-6.722971770000000e+00 |
-6.722971770000000e+00 |
3.360000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue |
-5.760850000000000e-01 |
-5.760850000000000e-01 |
2.880000000000000e-05 |
0.000000000000000e+00 |
PASS |