Input 24-hartree_fock_1D.04-noACE_polarized.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.300000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
-4.848649823100000e+02 |
-4.884828441900000e+02 |
2.440000000000000e-07 |
3.617861879999964e+00 |
FAIL |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-4.816611303100000e+02 |
-4.873826404100000e+02 |
2.440000000000000e-07 |
5.721510100000046e+00 |
FAIL |
| Hartree energy |
4.329631100000000e-01 |
2.031368000000000e-01 |
1.020000000000000e-06 |
2.298263100000000e-01 |
FAIL |
| Kinetic energy |
8.380956930000000e+00 |
7.350146590000000e+00 |
3.680000000000000e-07 |
1.030810340000000e+00 |
FAIL |
| External energy |
-4.604739295500000e+02 |
-4.602756027000000e+02 |
2.300000000000000e-06 |
-1.983268499999440e-01 |
FAIL |