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 C2H (Ethynyl radical)
The following table lists the minimum orbital occupation numbers
Methods with standard basis sets
|
|
3-21G |
6-31G* |
cc-pVTZ |
aug-cc-pVTZ |
| Moller Plesset perturbation |
MP2FC |
-0.05996 |
-0.06886 |
-0.07159 |
-0.07278 |
| MP2FU |
|
-0.06839 |
|
|
| Coupled Cluster |
CCD |
|
-0.03016 |
|
|
The following table lists the T1 diagnostic
