Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For MgO atoms 1 and 2
For MgO (magnesium oxide)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVTZ |
cc-pCVDZ |
cc-pCVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0024 |
-0.0059 |
-0.0028 |
-0.0096 |
