Input 31-acetylene_b3lyp.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 |
-1.333925373000000e+01 |
-1.333925462000000e+01 |
6.670000000000000e-08 |
8.899999990319429e-07 |
FAIL |
| Ion-ion energy |
1.315759358000000e+01 |
1.315759358000000e+01 |
6.579999999999999e-08 |
1.776356839400250e-15 |
PASS |
| Eigenvalues sum |
-4.815924950000000e+00 |
-4.815925660000000e+00 |
2.410000000000000e-07 |
7.099999992377093e-07 |
FAIL |
| Hartree energy |
2.266251408000000e+01 |
2.266251516000000e+01 |
1.930000000000000e-07 |
-1.079999996989045e-06 |
FAIL |
| Int[n*v_xc] |
-4.369456260000000e+00 |
-4.369456449999999e+00 |
2.180000000000000e-07 |
1.899999997334589e-07 |
PASS |
| Exchange energy |
-7.529513300000000e-01 |
-7.529513600000000e-01 |
3.760000000000000e-07 |
2.999999992869817e-08 |
PASS |
| Correlation energy |
-3.387863630000000e+00 |
-3.387863770000000e+00 |
1.690000000000000e-07 |
1.400000000373325e-07 |
PASS |
| Kinetic energy |
9.516823029999999e+00 |
9.516823850000000e+00 |
4.760000000000000e-07 |
-8.200000003455443e-07 |
FAIL |
| External energy |
-5.378241906000000e+01 |
-5.378242078000000e+01 |
3.030000000000000e-07 |
1.719999993099464e-06 |
FAIL |
| Eigenvalue 1 |
-7.571610000000000e-01 |
-7.571610000000000e-01 |
3.790000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-5.680269999999999e-01 |
-5.680269999999999e-01 |
2.840000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-4.847150000000000e-01 |
-4.847150000000000e-01 |
2.420000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-2.990300000000000e-01 |
-2.990300000000000e-01 |
1.500000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 5 |
-2.990300000000000e-01 |
-2.990300000000000e-01 |
1.500000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 6 |
2.811100000000000e-02 |
2.811100000000000e-02 |
1.410000000000000e-05 |
-3.469446951953614e-18 |
PASS |
| Eigenvalue 7 |
2.811100000000000e-02 |
2.811100000000000e-02 |
1.410000000000000e-05 |
-3.469446951953614e-18 |
PASS |