Input 33-cg.01-orthogonalize_all.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-1.483889700000000e+01 |
-1.483889700000000e+01 |
7.420000000000000e-06 |
1.776356839400250e-15 |
PASS |
| Eigenvalue 2 |
-7.178293000000000e+00 |
-7.178293000000000e+00 |
3.590000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-7.178293000000000e+00 |
-7.178293000000000e+00 |
3.590000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-7.152714000000000e+00 |
-7.152714000000000e+00 |
3.580000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Partial charge 1 |
4.159000000000000e+00 |
4.179000000000000e+00 |
2.090000000000000e-02 |
-2.000000000000046e-02 |
PASS |
| Partial charge 2 |
9.600000000000000e-01 |
9.550000000000000e-01 |
4.780000000000000e-02 |
5.000000000000004e-03 |
PASS |
| Partial charge 3 |
9.600000000000000e-01 |
9.550000000000000e-01 |
4.780000000000000e-02 |
5.000000000000004e-03 |
PASS |
| Partial charge 4 |
9.600000000000000e-01 |
9.550000000000000e-01 |
4.780000000000000e-02 |
5.000000000000004e-03 |
PASS |