Input 15-fullerene_stdlcao.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 |
-3.406616895600000e+02 |
-3.406616895700000e+02 |
1.700000000000000e-07 |
9.999951089412207e-09 |
PASS |
| Ion-ion energy |
3.706617719650000e+03 |
3.706617719650000e+03 |
1.850000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-7.156265186000000e+01 |
-7.156265186000000e+01 |
3.580000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
4.008939339470000e+03 |
4.008939339470000e+03 |
2.000000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.411688977700000e+02 |
-1.411688977700000e+02 |
7.060000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-9.455699980999999e+01 |
-9.455699980999999e+01 |
4.730000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.338931584000000e+01 |
-1.338931584000000e+01 |
6.690000000000000e-08 |
-1.776356839400250e-15 |
PASS |
| Kinetic energy |
2.807354116300000e+02 |
2.807354116300000e+02 |
1.400000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-8.229007844870001e+03 |
-8.229007844870001e+03 |
4.110000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
-6.008770000000000e-01 |
-6.008770000000000e-01 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 20 |
-5.222010000000000e-01 |
-5.222010000000000e-01 |
2.610000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 30 |
-4.493560000000000e-01 |
-4.493560000000000e-01 |
2.250000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 40 |
-3.757490000000000e-01 |
-3.757490000000000e-01 |
1.880000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 50 |
-2.951080000000000e-01 |
-2.951080000000000e-01 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 60 |
-2.613840000000000e-01 |
-2.613840000000000e-01 |
1.310000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 70 |
-2.188580000000000e-01 |
-2.188580000000000e-01 |
1.090000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 80 |
-1.967560000000000e-01 |
-1.967560000000000e-01 |
9.839999999999999e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 90 |
-1.476360000000000e-01 |
-1.476360000000000e-01 |
7.380000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 100 |
-1.244340000000000e-01 |
-1.244340000000000e-01 |
6.220000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 110 |
-5.402600000000000e-02 |
-5.402600000000000e-02 |
2.700000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 120 |
-9.917000000000000e-03 |
-9.917000000000000e-03 |
4.960000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 130 |
1.189740000000000e-01 |
1.189740000000000e-01 |
5.950000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 140 |
1.809790000000000e-01 |
1.809790000000000e-01 |
9.050000000000000e-06 |
0.000000000000000e+00 |
PASS |