Input 14-fullerene_unpacked.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 |
| Ion-ion energy |
3.706617719650000e+03 |
3.706617719650000e+03 |
1.850000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.376144432000000e+02 |
-1.376144430000000e+02 |
2.130000000000000e-06 |
-2.000000165480742e-07 |
PASS |
| Exchange energy |
-9.198639578000000e+01 |
-9.198639570000000e+01 |
4.600000000000000e-06 |
-7.999999240837496e-08 |
PASS |
| Correlation energy |
-1.326966059000000e+01 |
-1.326966058000000e+01 |
7.700000000000000e-08 |
-1.000000082740371e-08 |
PASS |
| Kinetic energy |
2.253718773600000e+02 |
2.253718767400000e+02 |
9.969999999999999e-06 |
6.200000086664659e-07 |
PASS |
| External energy |
-8.134092185340000e+03 |
-8.134092172240000e+03 |
2.120000000000000e-05 |
-1.309999970544595e-05 |
PASS |
| Eigenvalue 10 |
-6.567750000000000e-01 |
-6.567760000000000e-01 |
3.280000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 20 |
-5.725500000000000e-01 |
-5.725500000000000e-01 |
2.860000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 30 |
-5.056710000000000e-01 |
-5.056710000000000e-01 |
2.530000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 40 |
-3.932440000000000e-01 |
-3.932440000000000e-01 |
1.970000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 50 |
-2.963710000000000e-01 |
-2.963710000000000e-01 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 60 |
-2.250340000000000e-01 |
-2.250330000000000e-01 |
1.130000000000000e-05 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue 70 |
-1.692230000000000e-01 |
-1.692220000000000e-01 |
8.460000000000000e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue 80 |
-1.584160000000000e-01 |
-1.584150000000000e-01 |
7.920000000000000e-06 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue 90 |
-7.920400000000000e-02 |
-7.920300000000001e-02 |
3.960000000000000e-05 |
-9.999999999871223e-07 |
PASS |
| Eigenvalue 100 |
-6.398000000000000e-02 |
-6.397899999999999e-02 |
3.200000000000000e-05 |
-1.000000000001000e-06 |
PASS |
| Eigenvalue 110 |
7.529000000000000e-03 |
7.530000000000000e-03 |
3.770000000000000e-04 |
-1.000000000000133e-06 |
PASS |
| Eigenvalue 130 |
1.988150000000000e-01 |
1.988170000000000e-01 |
9.940000000000000e-06 |
-2.000000000002000e-06 |
PASS |
| Total energy |
-3.184216927000000e+02 |
-3.184216894050000e+02 |
7.430000000000000e-05 |
-3.294999999070569e-06 |
PASS |
| Eigenvalues sum |
-6.846079949999999e+01 |
-6.846081588499999e+01 |
7.169999999999999e-05 |
1.638499999501164e-05 |
PASS |
| Hartree energy |
3.988936999680000e+03 |
3.988936987400000e+03 |
2.030000000000000e-05 |
1.227999973707483e-05 |
PASS |
| Eigenvalue 120 |
5.820900000000000e-02 |
5.820800000000001e-02 |
2.910000000000000e-05 |
9.999999999871223e-07 |
PASS |