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 MgS (magnesium sulfide)
The following table lists the minimum orbital occupation numbers
Methods with standard basis sets
|
|
3-21G |
6-31G* |
aug-cc-pVTZ |
| Moller Plesset perturbation |
MP2FC |
-0.00190 |
-0.00160 |
-0.00057 |
| MP2FU |
|
-0.00140 |
|
| Coupled Cluster |
CCD |
|
-0.00015 |
|
The following table lists the T1 diagnostic
