Input 20-eigensolver.05-rmmdiis.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
4.810000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-1.453825300000000e+01 |
-1.453825300000000e+01 |
7.270000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 2 |
-8.140947000000001e+00 |
-8.140947000000001e+00 |
4.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-8.140947000000001e+00 |
-8.140947000000001e+00 |
4.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-8.106233000000000e+00 |
-8.106233000000000e+00 |
4.050000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Partial charge 1 |
4.157000000000000e+00 |
4.157000000000000e+00 |
2.080000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 2 |
9.610000000000000e-01 |
9.610000000000000e-01 |
4.810000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 3 |
9.610000000000000e-01 |
9.610000000000000e-01 |
4.810000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 4 |
9.610000000000000e-01 |
9.610000000000000e-01 |
4.810000000000000e-02 |
0.000000000000000e+00 |
PASS |