Input 10-fullerene.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 |
-3.245067342100000e+02 |
-3.245067404600000e+02 |
6.810000000000000e-06 |
6.250000012641976e-06 |
PASS |
| Ion-ion energy |
3.706617770450000e+03 |
3.706617770450000e+03 |
1.850000000000000e-07 |
4.547473508864641e-13 |
PASS |
| Eigenvalues sum |
-1.076353077400000e+02 |
-1.076353197600000e+02 |
6.930000000000000e-06 |
1.201999999977943e-05 |
FAIL |
| Hartree energy |
3.954895872430000e+03 |
3.954895868660000e+03 |
9.079999999999999e-06 |
3.770000148506369e-06 |
PASS |
| Int[n*v_xc] |
-1.336378624100000e+02 |
-1.336378627400000e+02 |
6.270000000000000e-07 |
3.300000059880404e-07 |
PASS |
| Exchange energy |
-8.915450117000000e+01 |
-8.915450140000000e+01 |
4.460000000000000e-06 |
2.299999977140033e-07 |
PASS |
| Correlation energy |
-1.307668573000000e+01 |
-1.307668575000000e+01 |
6.540000000000000e-08 |
1.999999987845058e-08 |
PASS |
| External energy |
-8.092410562350000e+03 |
-8.092410580160000e+03 |
2.500000000000000e-05 |
1.780999991751742e-05 |
PASS |
| Kinetic energy |
2.086213861600000e+02 |
2.086213886100000e+02 |
2.600000000000000e-06 |
-2.450000039289080e-06 |
PASS |
| Eigenvalue 10 |
-8.124120000000000e-01 |
-8.124120000000000e-01 |
4.060000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 20 |
-7.277570000000000e-01 |
-7.277580000000000e-01 |
3.640000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 30 |
-6.583960000000000e-01 |
-6.583960000000000e-01 |
3.290000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 40 |
-5.466970000000000e-01 |
-5.466970000000000e-01 |
2.730000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 50 |
-4.488440000000000e-01 |
-4.488440000000000e-01 |
2.240000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 60 |
-3.829260000000000e-01 |
-3.829260000000000e-01 |
1.910000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 70 |
-3.252930000000000e-01 |
-3.252930000000000e-01 |
1.630000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 80 |
-3.154940000000000e-01 |
-3.154940000000000e-01 |
1.580000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 90 |
-2.637790000000000e-01 |
-2.637790000000000e-01 |
1.320000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 100 |
-2.354010000000000e-01 |
-2.354010000000000e-01 |
1.180000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 110 |
-1.768440000000000e-01 |
-1.768440000000000e-01 |
8.840000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 120 |
-1.223390000000000e-01 |
-1.223390000000000e-01 |
6.120000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 130 |
2.635500000000000e-02 |
2.635500000000000e-02 |
1.320000000000000e-05 |
-3.469446951953614e-18 |
PASS |
| Eigenvalue 140 |
1.067210000000000e-01 |
1.070300000000000e-01 |
3.400000000000000e-04 |
-3.090000000000037e-04 |
PASS |
| Partial charge 5 |
4.001000000000000e+00 |
4.001000000000000e+00 |
2.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 10 |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Partial charge 15 |
4.001000000000000e+00 |
4.001000000000000e+00 |
2.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 20 |
3.999000000000000e+00 |
3.999000000000000e+00 |
2.000000000000000e-02 |
4.440892098500626e-16 |
PASS |
| Partial charge 25 |
3.997000000000000e+00 |
3.997000000000000e+00 |
2.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 30 |
3.998000000000000e+00 |
3.998000000000000e+00 |
2.000000000000000e-02 |
4.440892098500626e-16 |
PASS |
| Partial charge 35 |
3.999000000000000e+00 |
3.999000000000000e+00 |
2.000000000000000e-02 |
4.440892098500626e-16 |
PASS |
| Partial charge 40 |
4.001000000000000e+00 |
4.001000000000000e+00 |
2.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 45 |
3.999000000000000e+00 |
3.999000000000000e+00 |
2.000000000000000e-02 |
4.440892098500626e-16 |
PASS |
| Partial charge 50 |
4.001000000000000e+00 |
4.001000000000000e+00 |
2.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 55 |
4.001000000000000e+00 |
4.001000000000000e+00 |
2.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 60 |
3.999000000000000e+00 |
3.999000000000000e+00 |
2.000000000000000e-02 |
4.440892098500626e-16 |
PASS |