Input 09-vdw_ts_sc.01-gs.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 |
-2.795415984000000e+01 |
-2.795415984000000e+01 |
1.400000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
2.663589006000000e+01 |
2.663589006000000e+01 |
1.330000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.910821930000000e+00 |
-7.910821930000001e+00 |
3.960000000000000e-07 |
8.881784197001252e-16 |
PASS |
| Hartree energy |
4.896498763000000e+01 |
4.896498763000000e+01 |
2.450000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-9.686946590000000e+00 |
-9.686946590000000e+00 |
4.840000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-6.516570260000000e+00 |
-6.516570260000000e+00 |
3.260000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-8.839357000000000e-01 |
-8.839357000000000e-01 |
4.420000000000000e-06 |
0.000000000000000e+00 |
PASS |
| van der Waals energy |
-6.809700000000000e-04 |
-6.809699999999999e-04 |
3.400000000000000e-07 |
-1.084202172485504e-19 |
PASS |
| Kinetic energy |
1.835032177000000e+01 |
1.835032177000000e+01 |
9.180000000000000e-08 |
0.000000000000000e+00 |
PASS |
| External energy |
-1.145041722300000e+02 |
-1.145041722300000e+02 |
5.730000000000000e-08 |
1.421085471520200e-14 |
PASS |
| Non-local energy |
-4.746547470000000e+00 |
-4.746547469999999e+00 |
2.370000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| Eigenvalue 1 up |
-1.032133000000000e+00 |
-1.032133000000000e+00 |
5.160000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 up |
-8.079160000000000e-01 |
-8.079160000000000e-01 |
4.040000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 up |
-4.924220000000000e-01 |
-4.924220000000000e-01 |
2.460000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 up |
-4.083890000000000e-01 |
-4.083890000000000e-01 |
2.040000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 up |
-4.061390000000000e-01 |
-4.061390000000000e-01 |
2.030000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 up |
-3.427380000000000e-01 |
-3.427380000000000e-01 |
1.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 7 up |
-2.571940000000000e-01 |
-2.571940000000000e-01 |
2.570000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 8 up |
-2.084800000000000e-01 |
-2.084800000000000e-01 |
1.040000000000000e-04 |
0.000000000000000e+00 |
PASS |