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 HCS (Thioformyl radical)
The following table lists the minimum orbital occupation numbers
Methods with standard basis sets
|
|
aug-cc-pVTZ |
| Moller Plesset perturbation |
MP2FC |
-0.27998 |
The following table lists the T1 diagnostic
