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 HNO+ (Nitrosyl hydride cation)
The following table lists the minimum orbital occupation numbers
Methods with standard basis sets
|
|
aug-cc-pVTZ |
| Moller Plesset perturbation |
MP2FC |
-0.08327 |
The following table lists the T1 diagnostic
