Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For Be2+ atoms 1 and 2
For Be2+ (Beryllium diatomic cation)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVQZ |
aug-cc-pVQZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0033 |
-0.0200 |
-0.0221 |
