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 Li2O (dilithium oxide)
The following table lists the minimum orbital occupation numbers
Methods with standard basis sets
|
|
3-21G |
6-31G* |
cc-pVTZ |
| Moller Plesset perturbation |
MP2FC |
-0.00401 |
-0.00380 |
-0.00312 |
| MP2FU |
|
-0.00376 |
|
| Coupled Cluster |
CCD |
|
-0.00054 |
|
The following table lists the T1 diagnostic
