Input 30-local_multipoles.01-gs.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 |
-2.190375904600000e+02 |
-2.190375904600000e+02 |
1.100000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Partial charge 1 |
4.258000000000000e+00 |
4.274000000000000e+00 |
2.140000000000000e-02 |
-1.600000000000001e-02 |
PASS |
| Partial charge 2 |
9.350000000000001e-01 |
9.320000000000001e-01 |
4.660000000000000e-02 |
3.000000000000003e-03 |
PASS |