Negative orbital occupation numbers
A negative orbital occupation number indicates that the electronic ground state
may not be well represented by a single electronic configuration.
Results for CuO (Copper Monoxide)
The following table lists the minimum orbital occupation numbers
Methods with standard basis sets
|
|
6-31G* |
| Moller Plesset perturbation |
MP2FC |
-0.00137 |
| Coupled Cluster |
CCD |
-0.00015 |
The following table lists the T1 diagnostic
