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 C6H5CH2 (benzyl radical)
The following table lists the minimum orbital occupation numbers
Methods with standard basis sets
|
|
3-21G |
6-31G* |
| Moller Plesset perturbation |
MP2FC |
-0.08843 |
-0.11598 |
| MP2FU |
|
-0.11627 |
| Coupled Cluster |
CCD |
|
-0.03028 |
The following table lists the T1 diagnostic
