Input 04-ACBN0_isolated.02-H_packed.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
7.020000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.741013300000000e-01 |
-4.741012300000000e-01 |
2.370000000000000e-07 |
-1.000000000028756e-07 |
PASS |
| Eigenvalues sum |
-5.561465500000000e-01 |
-5.561464900000000e-01 |
2.780000000000000e-07 |
-5.999999996841865e-08 |
PASS |
| Hartree energy |
3.080900100000000e-01 |
3.080899600000000e-01 |
1.540000000000000e-07 |
5.000000002919336e-08 |
PASS |
| Exchange energy |
-2.638972100000000e-01 |
-2.638971600000000e-01 |
1.320000000000000e-07 |
-4.999999997368221e-08 |
PASS |
| Correlation energy |
-2.222867000000000e-02 |
-2.222867000000000e-02 |
1.110000000000000e-07 |
3.469446951953614e-18 |
PASS |
| Kinetic energy |
4.754625700000000e-01 |
4.754625700000000e-01 |
2.380000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-9.753926700000000e-01 |
-9.753923300000000e-01 |
4.880000000000000e-07 |
-3.399999999320613e-07 |
PASS |
| Hubbard energy |
3.864650000000000e-03 |
3.864650000000000e-03 |
1.930000000000000e-07 |
-4.336808689942018e-19 |
PASS |
| Eigenvalue [1up] |
-5.561469999999999e-01 |
-5.561460000000000e-01 |
2.780000000000000e-05 |
-9.999999999177334e-07 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2up] |
1.024100000000000e-01 |
1.024100000000000e-01 |
5.120000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation 1s up |
9.872353500000000e-01 |
9.872353500000000e-01 |
4.940000000000000e-07 |
0.000000000000000e+00 |
PASS |
| U |
6.133530000000000e-01 |
6.133530000000000e-01 |
3.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1dn] |
1.046060000000000e-01 |
1.046020000000000e-01 |
5.230000000000000e-06 |
4.000000000004000e-06 |
PASS |
| Eigenvalue [2dn] |
1.403660000000000e-01 |
1.403620000000000e-01 |
7.020000000000000e-06 |
4.000000000004000e-06 |
PASS |