Input 04-ACBN0_isolated.01-H_unpacked.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 |
-4.738320900000000e-01 |
-4.738320900000000e-01 |
2.370000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.557069600000000e-01 |
-5.557069600000000e-01 |
2.780000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.090383600000000e-01 |
3.090383600000000e-01 |
1.550000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-2.646773100000000e-01 |
-2.646773100000000e-01 |
1.320000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-2.226625000000000e-02 |
-2.226625000000000e-02 |
1.110000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
4.781786000000000e-01 |
4.781786000000000e-01 |
2.390000000000000e-06 |
0.000000000000000e+00 |
PASS |
| External energy |
-9.778595300000000e-01 |
-9.778595300000000e-01 |
4.890000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hubbard energy |
3.754020000000000e-03 |
3.754020000000000e-03 |
3.750000000000000e-17 |
-4.336808689942018e-19 |
PASS |
| Eigenvalue [1up] |
-5.557070000000000e-01 |
-5.557070000000000e-01 |
5.560000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2up] |
1.409100000000000e-01 |
1.409100000000000e-01 |
7.050000000000001e-05 |
0.000000000000000e+00 |
PASS |
| Occupation 1s up |
9.876172500000000e-01 |
9.876172500000000e-01 |
4.940000000000000e-07 |
0.000000000000000e+00 |
PASS |
| U |
6.139330000000000e-01 |
6.139330000000000e-01 |
3.070000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1dn] |
1.540520000000000e-01 |
1.540520000000000e-01 |
7.700000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2dn] |
1.936370000000000e-01 |
1.936370000000000e-01 |
9.680000000000000e-06 |
0.000000000000000e+00 |
PASS |